1-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 497355
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N3O/c1-14-15(2)21-20-16(5-3-6-18(14)20)13-22-11-8-17(9-12-22)23-10-4-7-19(23)24/h3,5-6,17,21H,4,7-13H2,1-2H3
• InChIKey: ZQBNWIBSCSLRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.269558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9306988
• LogD (pH = 7.4): 0.7133957
• Log P: 2.2070906
• 摩尔折射率: 98.4957 cm^3
• 极化性: 38.781425 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.68
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3