1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 598312
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(no2)c2ccncc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C23H30N4O3/c1-26(16-20-13-21(25-30-20)18-9-11-24-12-10-18)23(29)19-7-8-22(28)27(15-19)14-17-5-3-2-4-6-17/h9-13,17,19H,2-8,14-16H2,1H3
• InChIKey: NPNVNERTKLBKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0416093
• LogD (pH = 7.4): 2.0463424
• Log P: 2.0464032
• 摩尔折射率: 113.7415 cm^3
• 极化性: 44.947216 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.15
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6