6-methoxy-1-methyl-2-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 506083
• 分子式: C27H26N2O3
• 平均质量: 426.50694
• 单一同位素质量: 426.1943427
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H26N2O3/c1-28-24-16-21(32-2)13-12-19(24)15-25(28)27(31)29-14-6-9-20(17-29)26(30)23-11-5-8-18-7-3-4-10-22(18)23/h3-5,7-8,10-13,15-16,20H,6,9,14,17H2,1-2H3
• InChIKey: HJKIEPITAKCUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]indole
• 别名: {1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.176012
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.32874
• LogD (pH = 7.4): 4.32874
• Log P: 4.32874
• 摩尔折射率: 125.7489 cm^3
• 极化性: 50.1785 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.89
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3