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

• ChemBase编号: 466989
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: C1(C(=O)N2CC(Cn3nnc(c3)C(O)(C)C)CCC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCCC(C1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C16H23F3N4O2/c1-14(2,25)12-10-23(21-20-12)9-11-4-3-7-22(8-11)13(24)15(5-6-15)16(17,18)19/h10-11,25H,3-9H2,1-2H3
• InChIKey: FDDOZYCWGIUKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-({1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-{1-[(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.692905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.791977
• LogD (pH = 7.4): 1.7919776
• Log P: 1.7919779
• 摩尔折射率: 96.0935 cm^3
• 极化性: 31.850023 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: 0.05
• LOG S: -3.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 12