N-(3-chloro-4-fluorophenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 509121
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C1=CCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C20H24ClFN2O2/c21-17-13-16(6-7-18(17)22)23-19(25)8-5-14-9-11-24(12-10-14)20(26)15-3-1-2-4-15/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,23,25)
• InChIKey: QVAZNSUZHHTLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8237126
• LogD (pH = 7.4): 3.8237143
• Log P: 3.8237143
• 摩尔折射率: 102.5929 cm^3
• 极化性: 38.410038 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5