1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentan-1-ol

• ChemBase编号: 599502
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(C)CCCCC2)CC1)C1(O)CCCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-19(9-3-2-4-10-19)18(25)23-13-7-16(8-14-23)24-15-17(21-22-24)20(26)11-5-6-12-20/h15-16,26H,2-14H2,1H3
• InChIKey: ARAXWVWIUSFYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentan-1-ol
• IUPAC传统名: 1-{1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}cyclopentan-1-ol
• 别名: 1-(1-{1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8404121
• LogD (pH = 7.4): 2.8404174
• Log P: 2.840418
• 摩尔折射率: 111.4906 cm^3
• 极化性: 39.05594 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3