1-cyclohexyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 317507
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(cc(o1)C)CNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCc1noc(c1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-11-15(19-22-13)12-18-17(21)14-7-9-20(10-8-14)16-5-3-2-4-6-16/h11,14,16H,2-10,12H2,1H3,(H,18,21)
• InChIKey: ZJFQHTXWMGHQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(5-methyl-3-isoxazolyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.019872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6191994
• LogD (pH = 7.4): -0.79285115
• Log P: 1.8493358
• 摩尔折射率: 86.7852 cm^3
• 极化性: 33.295242 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 1.72
• LOG S: -2.9
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4