1-cyclohexyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 710820
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(c(ncc1)C)CCCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCCn1ccnc1C
• InChI: InChI=1S/C19H32N4O/c1-16-20-11-15-22(16)12-5-10-21-19(24)17-8-13-23(14-9-17)18-6-3-2-4-7-18/h11,15,17-18H,2-10,12-14H2,1H3,(H,21,24)
• InChIKey: KYWSICLDAMYNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[3-(2-methylimidazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.992539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9121783
• LogD (pH = 7.4): -1.317929
• Log P: 1.5692354
• 摩尔折射率: 97.3497 cm^3
• 极化性: 37.806156 Å^3
• 极化表面积: 50.16 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: 1.78
• LOG S: -3.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6