1-cyclopentanecarbonyl-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 722626
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c(ccc(c2)F)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C20H27FN2O2/c1-14-6-7-18(21)12-17(14)13-22-19(24)15-8-10-23(11-9-15)20(25)16-4-2-3-5-16/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,24)
• InChIKey: BQAIHMQZEGCHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(5-fluoro-2-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(5-fluoro-2-methylbenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.032698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.956437
• LogD (pH = 7.4): 2.9564378
• Log P: 2.9564378
• 摩尔折射率: 95.8315 cm^3
• 极化性: 36.658382 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: 2.75
• LOG S: -4.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4