3-[1-(1H-indole-3-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 435275
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N3O3/c1-17-14-19(31-2)10-11-22(17)27-24(29)12-9-18-6-5-13-28(16-18)25(30)21-15-26-23-8-4-3-7-20(21)23/h3-4,7-8,10-11,14-15,18,26H,5-6,9,12-13,16H2,1-2H3,(H,27,29)
• InChIKey: OSDODKDYOVAAGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9442866
• LogD (pH = 7.4): 3.9442863
• Log P: 3.9442868
• 摩尔折射率: 123.279 cm^3
• 极化性: 47.4523 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.79
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5