1-(cyclohexylmethyl)-6-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase编号: 412822
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1c(ncc1)C(C)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)21-23-12-14-25(21)13-6-11-24-22(28)19-9-10-20(27)26(16-19)15-18-7-4-3-5-8-18/h12,14,17-19H,3-11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: GXBFFCOAABDGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(2-isopropylimidazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.67

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.878197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3603032
• LogD (pH = 7.4): 2.1736066
• Log P: 2.3317776
• 摩尔折射率: 110.7534 cm^3
• 极化性: 43.01568 Å^3
• 极化表面积: 67.23 Å^2