1-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 466224
• 分子式: C17H28F3N5O
• 平均质量: 375.4323296
• 单一同位素质量: 375.2245952
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC(F)(F)F)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C17H28F3N5O/c1-23-15(12-25-8-4-14(26)5-9-25)21-22-16(23)13-3-2-7-24(11-13)10-6-17(18,19)20/h13-14,26H,2-12H2,1H3
• InChIKey: PTIYGVMRZXSDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0768673
• LogD (pH = 7.4): -0.41188788
• Log P: 0.19653782
• 摩尔折射率: 95.6346 cm^3
• 极化性: 35.23925 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.67
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6