N-(3-{4-[(2-phenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide

• ChemBase ID: 436808
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCC(c3ccccc3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C24H31N3O/c1-18(19-6-3-2-4-7-19)17-25-21-12-14-27(15-13-21)23-9-5-8-22(16-23)26-24(28)20-10-11-20/h2-9,16,18,20-21,25H,10-15,17H2,1H3,(H,26,28)
• InChIKey: YJJCRJHTFVHGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2-phenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-{4-[(2-phenylpropyl)amino]piperidin-1-yl}phenyl)cyclopropanecarboxamide
• Synonyms: N-(3-{4-[(2-phenylpropyl)amino]-1-piperidinyl}phenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.3746396
• Log P: 4.1206617
• Molar Refractivity: 116.7444 cm^3
• Polarizability: 44.376175 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.945311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8873744

供应商提供(Chembridge)

• Log P: 3.53
• LOG S: -5.7
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2