3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 671938
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N3O3/c1-18-14-21(32-2)10-11-23(18)28-25(30)12-9-19-6-5-13-29(17-19)26(31)15-20-16-27-24-8-4-3-7-22(20)24/h3-4,7-8,10-11,14,16,19,27H,5-6,9,12-13,15,17H2,1-2H3,(H,28,30)
• InChIKey: MBQYHFLOHXEIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1H-indol-3-ylacetyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.95268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.924452
• LogD (pH = 7.4): 3.924452
• Log P: 3.924452
• 摩尔折射率: 127.3304 cm^3
• 极化性: 49.506245 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: 4.62
• LOG S: -6.15
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6