1-{2-[1-(1,4-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 538304
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C22H29N3O2/c1-16-7-5-9-19-18(16)15-20(23(19)2)22(27)25-13-4-3-8-17(25)11-14-24-12-6-10-21(24)26/h5,7,9,15,17H,3-4,6,8,10-14H2,1-2H3
• InChIKey: IFGYJOOGVUEDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1,4-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(1,4-dimethylindole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4697335
• LogD (pH = 7.4): 2.4697335
• Log P: 2.4697335
• 摩尔折射率: 107.6949 cm^3
• 极化性: 41.90612 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4