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

• ChemBase编号: 699768
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(CC(C(=O)NCc2nc(oc2)c2ccccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c27-21-13-12-18(15-26(21)20-10-6-1-2-7-11-20)22(28)24-14-19-16-29-23(25-19)17-8-4-3-5-9-17/h3-5,8-9,16,18,20H,1-2,6-7,10-15H2,(H,24,28)
• InChIKey: WBWXADJXLGYFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9004655
• LogD (pH = 7.4): 2.9004667
• Log P: 2.9004667
• 摩尔折射率: 120.077 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.89
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5