N-(3-chloro-4-fluorophenyl)-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 424357
• 分子式: C21H27ClFN3O3
• 平均质量: 423.9087832
• 单一同位素质量: 423.17249764
• SMILES: N1(C(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(c(cc2)F)Cl)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C21H27ClFN3O3/c1-14(26-10-2-3-20(26)28)21(29)25-11-8-15(9-12-25)4-7-19(27)24-16-5-6-18(23)17(22)13-16/h5-6,13-15H,2-4,7-12H2,1H3,(H,24,27)
• InChIKey: VUYZYKBBVOCZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.218553
• LogD (pH = 7.4): 2.218553
• Log P: 2.218553
• 摩尔折射率: 110.2052 cm^3
• 极化性: 41.76496 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.64
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6