1,2-dimethyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-indol-5-ol

• ChemBase编号: 657856
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-14-19(17-13-16(25)5-6-18(17)22(14)2)21(27)24-11-7-15(8-12-24)20(26)23-9-3-4-10-23/h5-6,13,15,25H,3-4,7-12H2,1-2H3
• InChIKey: UZGJDQLXQVDZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]indol-5-ol
• 别名: 1,2-dimethyl-3-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6089462
• LogD (pH = 7.4): 1.6055723
• Log P: 1.60899
• 摩尔折射率: 105.5821 cm^3
• 极化性: 40.661312 Å^3
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.1
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 2