N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 561416
• 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(NCc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ccc(cc2)NC(=O)CCc2ccccc2)cccc1OC
• InChI: InChI=1S/C29H35N3O3/c1-34-27-10-6-9-23(29(27)35-2)21-30-24-17-19-32(20-18-24)26-14-12-25(13-15-26)31-28(33)16-11-22-7-4-3-5-8-22/h3-10,12-15,24,30H,11,16-21H2,1-2H3,(H,31,33)
• InChIKey: MVDDLORMUAXFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[(2,3-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-(4-{4-[(2,3-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.778091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5830737
• LogD (pH = 7.4): 3.021602
• Log P: 4.6507974
• 摩尔折射率: 142.3679 cm^3
• 极化性: 54.271473 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: 4.46
• LOG S: -6.12
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8