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

• ChemBase编号: 536438
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)C2(O)CCCC2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-19(4-2)13-16(19)18(25)23-11-7-15(8-12-23)24-14-17(21-22-24)20(26)9-5-6-10-20/h14-16,26H,3-13H2,1-2H3
• InChIKey: MXRHHMFNLAKUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentan-1-ol
• IUPAC传统名: 1-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}cyclopentan-1-ol
• 别名: 1-(1-{1-[(2,2-diethylcyclopropyl)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): 2.4268982
• LogD (pH = 7.4): 2.4269006
• Log P: 2.4269013
• 摩尔折射率: 111.4123 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5