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

• ChemBase编号: 667989
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(ccn2)C(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1nccn1C(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-11-10-21-18(24)12-22-20(26)17-8-9-19(25)23(14-17)13-16-6-4-3-5-7-16/h10-11,15-17H,3-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: ASEZJNBDUVOFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.151426
• LogD (pH = 7.4): 1.6586204
• Log P: 1.6745328
• 摩尔折射率: 101.2639 cm^3
• 极化性: 39.332928 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6