N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 473638
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCC)CC1CCCCC1
• Canonical SMILES: CCCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-3-11-18-17(21)15-9-10-16(20)19(13-15)12-14-7-5-4-6-8-14/h14-15H,2-13H2,1H3,(H,18,21)
• InChIKey: GETYAESCLBKKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-butyl-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.08449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.322203
• LogD (pH = 7.4): 2.3222032
• Log P: 2.3222032
• 摩尔折射率: 84.179 cm^3
• 极化性: 32.999687 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4