3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 332828
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H33N3O3/c1-18-19(2)29-26-23(18)10-5-11-24(26)27(32)30-14-6-8-20(17-30)12-13-25(31)28-16-21-7-4-9-22(15-21)33-3/h4-5,7,9-11,15,20,29H,6,8,12-14,16-17H2,1-3H3,(H,28,31)
• InChIKey: DOLIUMZDJLISOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.348126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8507526
• LogD (pH = 7.4): 3.8507528
• Log P: 3.8507528
• 摩尔折射率: 131.4829 cm^3
• 极化性: 51.06452 Å^3
• 极化表面积: 74.43 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: 3.74
• LOG S: -7.09
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6