1-[1-({1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 455200
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: n1nc(cn1CC1CCN(c2nc(C(F)(F)F)ccc2)CC1)CC(O)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)c1cccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C17H22F3N5O/c1-12(26)9-14-11-25(23-22-14)10-13-5-7-24(8-6-13)16-4-2-3-15(21-16)17(18,19)20/h2-4,11-13,26H,5-10H2,1H3
• InChIKey: LDRBEHSKRNJTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 1-[1-({1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 1-[1-({1-[6-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0061207
• LogD (pH = 7.4): 3.0069404
• Log P: 3.0069509
• 摩尔折射率: 103.2562 cm^3
• 极化性: 33.5754 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5