-
({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate hydrochloride
-
ChemBase ID:
177482
-
Molecular Formular:
C19H29ClN2O4
-
Molecular Mass:
384.89756
-
Monoisotopic Mass:
384.1815851
-
SMILES and InChIs
SMILES:
c1c(cc(cc1)CN1CCCCC1)OCCCNC(=O)COC(=O)C.Cl
Canonical SMILES:
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl
InChI:
InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
InChIKey:
FEWCTJHCXOHWNL-UHFFFAOYSA-N
-
Cite this record
CBID:177482 http://www.chembase.cn/molecule-177482.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate hydrochloride
|
|
|
IUPAC Traditional name
|
roxatidine acetate hydrochloride
|
|
|
Synonyms
|
2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Hydrochloride
|
Altat
|
Gastralgin
|
HOE 760
|
Neo H2
|
Roxit
|
TZU 0460
|
Roxatidine Acetate Hydrochloride
|
Roxatidine acetate HCl
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.8782835
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-1.7924889
|
LogD (pH = 7.4)
|
-0.12762822
|
Log P
|
1.3130374
|
Molar Refractivity
|
96.3186 cm3
|
Polarizability
|
37.719524 Å3
|
Polar Surface Area
|
67.87 Å2
|
Rotatable Bonds
|
10
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent