-
(3R,4R)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
-
ChemBase ID:
340857
-
Molecular Formular:
C14H18F3N3O
-
Molecular Mass:
301.3074296
-
Monoisotopic Mass:
301.14019687
-
SMILES and InChIs
SMILES:
c1(N2C[C@H]([C@](C3CC3)(CC2)O)C)nc(C(F)(F)F)ccn1
Canonical SMILES:
C[C@@H]1CN(CC[C@@]1(O)C1CC1)c1nccc(n1)C(F)(F)F
InChI:
InChI=1S/C14H18F3N3O/c1-9-8-20(7-5-13(9,21)10-2-3-10)12-18-6-4-11(19-12)14(15,16)17/h4,6,9-10,21H,2-3,5,7-8H2,1H3/t9-,13+/m1/s1
InChIKey:
JNVPINYVPHXMOQ-RNCFNFMXSA-N
-
Cite this record
CBID:340857 http://www.chembase.cn/molecule-340857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3R,4R)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
|
|
|
IUPAC Traditional name
|
(3R,4R)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
|
|
|
Synonyms
|
(3R*,4R*)-4-cyclopropyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.279423
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.6014934
|
LogD (pH = 7.4)
|
2.601987
|
Log P
|
2.6019933
|
Molar Refractivity
|
72.6709 cm3
|
Polarizability
|
26.60822 Å3
|
Polar Surface Area
|
49.25 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
3.0
|
LOG S
|
-3.96
|
Polar Surface Area
|
49.25 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent