1-{2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 444517
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H26FN3O2/c1-14-16-7-4-8-17(22)20(16)23-19(14)21(27)25-12-3-2-6-15(25)10-13-24-11-5-9-18(24)26/h4,7-8,15,23H,2-3,5-6,9-13H2,1H3
• InChIKey: FEGRNTSTMAMWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.827499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3887591
• LogD (pH = 7.4): 2.3887453
• Log P: 2.3887594
• 摩尔折射率: 103.0146 cm^3
• 极化性: 39.804787 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4