1-cyclohexyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 546731
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-20-13-10-19-17(20)14-21(2)18(23)15-8-11-22(12-9-15)16-6-4-3-5-7-16/h10,13,15-16H,3-9,11-12,14H2,1-2H3
• InChIKey: WURCVBBVDFMKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4022436
• LogD (pH = 7.4): -0.9548386
• Log P: 1.6058058
• 摩尔折射率: 92.7909 cm^3
• 极化性: 35.95943 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4