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

• ChemBase编号: 418345
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N3O4/c1-32-20-11-10-19(24(14-20)33-2)15-28-25(30)12-9-18-6-5-13-29(17-18)26(31)22-16-27-23-8-4-3-7-21(22)23/h3-4,7-8,10-11,14,16,18,27H,5-6,9,12-13,15,17H2,1-2H3,(H,28,30)
• InChIKey: NJTUWFXBIDKDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9800987
• LogD (pH = 7.4): 2.9800982
• Log P: 2.9800987
• 摩尔折射率: 127.7552 cm^3
• 极化性: 50.049534 Å^3
• 极化表面积: 83.66 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: 2.98
• LOG S: -6.02
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6