1-cyclopentanecarbonyl-N-[3-(4-fluorophenyl)propyl]piperidine-4-carboxamide

• ChemBase编号: 752708
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O2/c22-19-9-7-16(8-10-19)4-3-13-23-20(25)17-11-14-24(15-12-17)21(26)18-5-1-2-6-18/h7-10,17-18H,1-6,11-15H2,(H,23,25)
• InChIKey: AZZLRKBVFKDVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[3-(4-fluorophenyl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[3-(4-fluorophenyl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[3-(4-fluorophenyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.252278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1762455
• LogD (pH = 7.4): 3.1762464
• Log P: 3.1762464
• 摩尔折射率: 100.1463 cm^3
• 极化性: 38.573055 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6