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

• ChemBase编号: 855958
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: C1(C(=O)N2CCC(n3nnc(c3)C3(O)CCCC3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)15(7-8-15)14(25)23-9-3-12(4-10-23)24-11-13(21-22-24)16(26)5-1-2-6-16/h11-12,26H,1-10H2
• InChIKey: HQQYRHWURSMDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC传统名: 1-(1-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• 别名: 1-[1-(1-{[1-(trifluoromethyl)cyclopropyl]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): 1.8711385
• LogD (pH = 7.4): 1.8711386
• Log P: 1.8711393
• 摩尔折射率: 98.6201 cm^3
• 极化性: 32.963352 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3