1-(3-{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: 126439
• Molecular Formular: C28H38N4O
• Molecular Mass: 446.62752
• Monoisotopic Mass: 446.30456186
• SMILES: O=C(N)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc23)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
• InChIKey: NWPJLRSCSQHPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{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: carpipramine
• Synonyms: Carpipramine

Database IDs

• CAS Number: 5942-95-0
• PubChem SID: 162220773
• PubChem CID: 2580
• Chemspider ID: 2482
• Unique Ingredient Identifier: 8AFK6F91EQ
• Wikipedia Title: Carpipramine

CALCULATED PROPERTIES

• Acid pKa: 16.209047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5239428
• LogD (pH = 7.4): 2.151352
• Log P: 4.054929
• Molar Refractivity: 136.1453 cm^3
• Polarizability: 52.473507 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