1-(cyclohexylmethyl)-6-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 709949
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(oc2)c2ccccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-21-12-11-19(15-26(21)14-17-7-3-1-4-8-17)22(28)24-13-20-16-29-23(25-20)18-9-5-2-6-10-18/h2,5-6,9-10,16-17,19H,1,3-4,7-8,11-15H2,(H,24,28)
• InChIKey: RUTXDWNEJDCLID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.084659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7709095
• LogD (pH = 7.4): 2.7709107
• Log P: 2.7709107
• 摩尔折射率: 120.2068 cm^3
• 极化性: 43.322994 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.56
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6