1-(1-methyl-1H-indole-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 537972
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H27N3O2/c1-21-17-8-3-2-7-16(17)13-18(21)19(24)23-12-6-9-20(25,15-23)14-22-10-4-5-11-22/h2-3,7-8,13,25H,4-6,9-12,14-15H2,1H3
• InChIKey: JKPSCCNJRFLOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(1-methylindole-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(1-methyl-1H-indol-2-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7038866
• LogD (pH = 7.4): -0.3072911
• Log P: 1.6373507
• 摩尔折射率: 99.7437 cm^3
• 极化性: 39.24231 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3