N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 675410
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2ccc(cc2)NC(=O)CCc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C29H35N3O3/c1-34-27-18-23(19-28(20-27)35-2)21-30-24-14-16-32(17-15-24)26-11-9-25(10-12-26)31-29(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,18-20,24,30H,8,13-17,21H2,1-2H3,(H,31,33)
• InChIKey: OOMIZSYLQJSLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[(3,5-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-(4-{4-[(3,5-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4822944
• LogD (pH = 7.4): 2.6343188
• Log P: 4.6507974
• 摩尔折射率: 142.3679 cm^3
• 极化性: 54.269722 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.81
• LOG S: -6.47
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8