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

• ChemBase ID: 411930
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(c1ccccc1)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O3/c1-21(23-5-3-2-4-6-23)18-30-25-13-15-32(16-14-25)26-10-8-24(9-11-26)29(33)31-19-22-7-12-27-28(17-22)35-20-34-27/h2-12,17,21,25,30H,13-16,18-20H2,1H3,(H,31,33)
• InChIKey: FQPDIZJSESHZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2942251
• LogD (pH = 7.4): 1.7791834
• Log P: 4.525178
• Molar Refractivity: 138.8368 cm^3
• Polarizability: 53.24714 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.6
• LOG S: -6.37
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8