N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 428387
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C(=O)(C1(N2CCCCC2)CCCCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-15-13-19-16(20-15)14-21(2)17(23)18(9-5-3-6-10-18)22-11-7-4-8-12-22/h13H,3-12,14H2,1-2H3,(H,19,20)
• InChIKey: NAASLCJMNBRAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.654201
• LogD (pH = 7.4): 0.4257097
• Log P: 1.9968858
• 摩尔折射率: 92.3702 cm^3
• 极化性: 35.964336 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.22
• LOG S: -3.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4