1-(cyclohexylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 357789
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H29FN2O2/c1-15-7-9-19(22)11-18(15)12-23-21(26)17-8-10-20(25)24(14-17)13-16-5-3-2-4-6-16/h7,9,11,16-17H,2-6,8,10,12-14H2,1H3,(H,23,26)
• InChIKey: GFRHAOURIUFFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(5-fluoro-2-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.063831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3789003
• LogD (pH = 7.4): 3.3789005
• Log P: 3.3789005
• 摩尔折射率: 100.1756 cm^3
• 极化性: 38.49518 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5