N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 493296
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(nc(no1)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)C(=O)N
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H25N5O4/c18-15(24)17-20-13(21-26-17)8-19-16(25)12-6-7-14(23)22(10-12)9-11-4-2-1-3-5-11/h11-12H,1-10H2,(H2,18,24)(H,19,25)
• InChIKey: UIRQQOKFPSQCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.131318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14890593
• LogD (pH = 7.4): 0.14885391
• Log P: 0.14890681
• 摩尔折射率: 93.6004 cm^3
• 极化性: 35.182262 Å^3
• 极化表面积: 131.42 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.12
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 6