1-(1-cyclohexylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 611706
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-23-16-11-22-20(23)17-7-14-25(15-8-17)21(26)18-9-12-24(13-10-18)19-5-3-2-4-6-19/h11,16-19H,2-10,12-15H2,1H3
• InChIKey: OAURTQFILARCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(1-cyclohexylpiperidine-4-carbonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-cyclohexyl-4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 105.0882 cm^3
• 极化性: 40.757156 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9541423
• LogD (pH = 7.4): -0.3746636
• Log P: 2.2009332