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

• ChemBase编号: 411930
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-phenylpropyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-phenylpropyl)amino]piperidin-1-yl}benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(2-phenylpropyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2942251
• LogD (pH = 7.4): 1.7791834
• Log P: 4.525178
• 摩尔折射率: 138.8368 cm^3
• 极化性: 53.24714 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.6
• LOG S: -6.37
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8