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

• ChemBase编号: 714414
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H31N5O/c1-13(2)22-10-4-14(5-11-22)17-19-18-16(20(17)3)12-21-8-6-15(23)7-9-21/h13-15,23H,4-12H2,1-3H3
• InChIKey: XZWFCMLECAXVPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3409305
• LogD (pH = 7.4): -1.8197136
• Log P: -0.16630346
• 摩尔折射率: 95.0541 cm^3
• 极化性: 35.940895 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.98
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4