1-{2-[1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 639897
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H26FN3O2/c1-23-18-5-4-17(22)13-16(18)14-19(23)21(27)25-11-7-15(8-12-25)6-10-24-9-2-3-20(24)26/h4-5,13-15H,2-3,6-12H2,1H3
• InChIKey: RRBGHUWBIDUCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-4-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): 1.9642984
• LogD (pH = 7.4): 1.9642985
• Log P: 1.9642985
• 摩尔折射率: 103.1205 cm^3
• 极化性: 39.795044 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: 0.87
• LOG S: -2.65
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4