N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 391139
• 分子式: C19H24ClFN2O2
• 平均质量: 366.8574632
• 单一同位素质量: 366.15103392
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H24ClFN2O2/c20-16-11-13(5-6-17(16)21)12-22-18(24)14-7-9-23(10-8-14)19(25)15-3-1-2-4-15/h5-6,11,14-15H,1-4,7-10,12H2,(H,22,24)
• InChIKey: ISDIHBGCBNZZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-(3-chloro-4-fluorobenzyl)-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.238239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0470603
• LogD (pH = 7.4): 3.0470612
• Log P: 3.0470612
• 摩尔折射率: 95.5951 cm^3
• 极化性: 36.832104 Å^3
• 极化表面积: 49.41 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: 2.99
• LOG S: -4.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4