1-(cyclohexylmethyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 620821
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCC(C(=O)NCc2noc(c2)CC(C)C)C1)CC1CCCCC1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)10-19-11-18(23-27-19)12-22-21(26)17-8-9-20(25)24(14-17)13-16-6-4-3-5-7-16/h11,15-17H,3-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: XHHHKVKAPNUZMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6224647
• LogD (pH = 7.4): 2.6224658
• Log P: 2.622466
• 摩尔折射率: 104.6611 cm^3
• 极化性: 40.355442 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7