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

• ChemBase编号: 694200
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(nnc1C1CCN(CC1)CCCCO)CN1CCC(CC1)O)C
• Canonical SMILES: OCCCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O2/c1-21-17(14-23-11-6-16(25)7-12-23)19-20-18(21)15-4-9-22(10-5-15)8-2-3-13-24/h15-16,24-25H,2-14H2,1H3
• InChIKey: DPAFBKJPDDLSHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.127452
• LogD (pH = 7.4): -2.5289168
• Log P: -1.052466
• 摩尔折射率: 101.689 cm^3
• 极化性: 38.411285 Å^3
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -0.35
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 7