1-cyclohexyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 593757
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C1CCN(CC1)C1CCCCC1)F
• InChI: InChI=1S/C20H28F2N2O2/c1-26-18-8-7-17(21)16(19(18)22)13-23-20(25)14-9-11-24(12-10-14)15-5-3-2-4-6-15/h7-8,14-15H,2-6,9-13H2,1H3,(H,23,25)
• InChIKey: HUELZEHUJNJDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(2,6-difluoro-3-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.274513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13704425
• LogD (pH = 7.4): 0.6893009
• Log P: 3.3314898
• 摩尔折射率: 97.6117 cm^3
• 极化性: 37.418102 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.84
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5