-
(3R,4R)-4-amino-1-(1H-indole-5-carbonyl)piperidin-3-ol
-
ChemBase ID:
510107
-
Molecular Formular:
C14H17N3O2
-
Molecular Mass:
259.30368
-
Monoisotopic Mass:
259.1320768
-
SMILES and InChIs
SMILES:
N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@@H](CC1)N)O
Canonical SMILES:
N[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C14H17N3O2/c15-11-4-6-17(8-13(11)18)14(19)10-1-2-12-9(7-10)3-5-16-12/h1-3,5,7,11,13,16,18H,4,6,8,15H2/t11-,13-/m1/s1
InChIKey:
RCOJNMVOVLLART-DGCLKSJQSA-N
-
Cite this record
CBID:510107 http://www.chembase.cn/molecule-510107.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3R,4R)-4-amino-1-(1H-indole-5-carbonyl)piperidin-3-ol
|
|
|
IUPAC Traditional name
|
(3R,4R)-4-amino-1-(1H-indole-5-carbonyl)piperidin-3-ol
|
|
|
Synonyms
|
(3R*,4R*)-4-amino-1-(1H-indol-5-ylcarbonyl)piperidin-3-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
|
14.210782
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-3.0875225
|
LogD (pH = 7.4)
|
-2.0792294
|
Log P
|
-0.10911665
|
Molar Refractivity
|
72.4952 cm3
|
Polarizability
|
28.986761 Å3
|
Polar Surface Area
|
82.35 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
-1.11
|
LOG S
|
-1.45
|
Polar Surface Area
|
82.35 Å2
|
Rotatable Bonds
|
1
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent