2-(4-methoxyphenyl)-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 791631
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-18-23(22-7-3-4-8-24(22)27-18)17-28-13-5-6-20(16-28)15-26-25(29)14-19-9-11-21(30-2)12-10-19/h3-4,7-12,20,27H,5-6,13-17H2,1-2H3,(H,26,29)
• InChIKey: XMMTYZXHJCCNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(2-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.69221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.038173493
• LogD (pH = 7.4): 1.3278135
• Log P: 3.4218163
• 摩尔折射率: 121.5668 cm^3
• 极化性: 48.024178 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.74
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6