N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase ID: 863023
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1ccc2c(c1)OCO2)CCCc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-29(11-4-8-22-6-2-1-3-7-22)31-25-9-5-10-26(19-25)32-16-14-24(15-17-32)30-20-23-12-13-27-28(18-23)35-21-34-27/h1-3,5-7,9-10,12-13,18-19,24,30H,4,8,11,14-17,20-21H2,(H,31,33)
• InChIKey: NQAHQIOSBLPFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC Traditional name: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• Synonyms: N-(3-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8611912
• LogD (pH = 7.4): 2.9747107
• Log P: 5.0339417
• Molar Refractivity: 139.8094 cm^3
• Polarizability: 53.535748 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.75
• LOG S: -6.43
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9