1-(3-{5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 126630
• Molecular Formular: C28H37ClN4O
• Molecular Mass: 481.07258
• Monoisotopic Mass: 480.2655895
• SMILES: Clc1ccc2c(c1)N(c1ccccc1CC2)CCCN1CCC(C(=O)N)(N2CCCCC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)N(CCCN1CCC(CC1)(C(=O)N)N1CCCCC1)c1ccccc1CC2
• InChI: InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
• InChIKey: QAZKXHSIKKNOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: clocapramine
• Synonyms: Clocapramine

Database IDs

• CAS Number: 47739-98-0
• PubChem SID: 162220960
• PubChem CID: 2793
• Chemspider ID: 2691
• KEGG ID: D07718
• Unique Ingredient Identifier: 6EEL1GB72K
• Wikipedia Title: Clocapramine

CALCULATED PROPERTIES

• Acid pKa: 16.196196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10537932
• LogD (pH = 7.4): 2.7858672
• Log P: 4.6589737
• Molar Refractivity: 140.9501 cm^3
• Polarizability: 54.3077 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only