1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 396210
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(CC(C(=O)NCc2c(ccc(c2)F)F)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H26F2N2O2/c21-16-8-9-18(22)15(11-16)12-23-20(26)14-7-10-19(25)24(13-14)17-5-3-1-2-4-6-17/h8-9,11,14,17H,1-7,10,12-13H2,(H,23,26)
• InChIKey: HNGFVSYZNYVHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(2,5-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.288922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1377368
• LogD (pH = 7.4): 3.137737
• Log P: 3.137737
• 摩尔折射率: 95.221 cm^3
• 极化性: 36.450188 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: 3.75
• LOG S: -4.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4