1-cyclohexyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 475573
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C1CCCCC1)C)c1ccon1
• InChI: InChI=1S/C18H29N3O2/c1-14(17-10-13-23-19-17)20(2)18(22)15-8-11-21(12-9-15)16-6-4-3-5-7-16/h10,13-16H,3-9,11-12H2,1-2H3
• InChIKey: NWNFHHQOCNAVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[1-(3-isoxazolyl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0169702
• LogD (pH = 7.4): -0.10074833
• Log P: 2.4422147
• 摩尔折射率: 91.0261 cm^3
• 极化性: 35.210617 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.14
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4