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

• ChemBase编号: 474164
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H29N7O/c1-23-17(13-25-10-4-15(26)5-11-25)21-22-18(23)14-2-8-24(9-3-14)12-16-19-6-7-20-16/h6-7,14-15,26H,2-5,8-13H2,1H3,(H,19,20)
• InChIKey: VQLVRPHZFPKQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(1H-imidazol-2-ylmethyl)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: 12.617297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5481756
• LogD (pH = 7.4): -1.4340051
• Log P: -1.2605169
• 摩尔折射率: 102.7811 cm^3
• 极化性: 38.67693 Å^3
• 极化表面积: 86.1 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.43
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5