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

• ChemBase编号: 435501
• 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)[C@H]2CC[C@@H](CC2)C)CC1)C1(O)CCCC1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-15-4-6-16(7-5-15)19(25)23-12-8-17(9-13-23)24-14-18(21-22-24)20(26)10-2-3-11-20/h14-17,26H,2-13H2,1H3/t15-,16-
• InChIKey: QJSXDBJMAVWLFO-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC传统名: 1-(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• 别名: 1-(1-{1-[(trans-4-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): 2.571421
• LogD (pH = 7.4): 2.5714223
• Log P: 2.571423
• 摩尔折射率: 111.5382 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