1-cyclohexyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 725377
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1CN(C2CCCCC2)CCC1
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C20H34N4O/c1-16(2)24(15-19-21-11-13-22(19)3)20(25)17-8-7-12-23(14-17)18-9-5-4-6-10-18/h11,13,16-18H,4-10,12,14-15H2,1-3H3
• InChIKey: CMFJCMGEDUZSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4035424
• LogD (pH = 7.4): -0.18856093
• Log P: 2.5350962
• 摩尔折射率: 101.8043 cm^3
• 极化性: 39.643684 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5