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

• ChemBase编号: 589849
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1C1CCN(CC=C(C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C19H33N5O/c1-15(2)4-9-23-10-5-16(6-11-23)19-21-20-18(22(19)3)14-24-12-7-17(25)8-13-24/h4,16-17,25H,5-14H2,1-3H3
• InChIKey: FERHADFIKGCHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4358196
• LogD (pH = 7.4): -0.7563613
• Log P: 0.42155966
• 摩尔折射率: 105.0049 cm^3
• 极化性: 39.381744 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.95
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5