N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 581793
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H33N3O3/c1-31-22-11-10-20(25(14-22)32-2)15-28-26(30)12-9-19-6-5-13-29(17-19)18-21-16-27-24-8-4-3-7-23(21)24/h3-4,7-8,10-11,14,16,19,27H,5-6,9,12-13,15,17-18H2,1-2H3,(H,28,30)
• InChIKey: YXBWQODCFLSJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1H-indol-3-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.395972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25108016
• LogD (pH = 7.4): 1.5728595
• Log P: 3.6235032
• 摩尔折射率: 127.4261 cm^3
• 极化性: 50.598217 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.56
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 7