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

• ChemBase编号: 494071
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2cncnc2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C19H29N7O/c1-24-18(13-26-8-4-17(27)5-9-26)22-23-19(24)16-2-6-25(7-3-16)12-15-10-20-14-21-11-15/h10-11,14,16-17,27H,2-9,12-13H2,1H3
• InChIKey: AHXNMOGXOQILSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(pyrimidin-5-ylmethyl)piperidin-4-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2597103
• LogD (pH = 7.4): -1.6345042
• Log P: -1.1387237
• 摩尔折射率: 107.1636 cm^3
• 极化性: 40.068684 Å^3
• 极化表面积: 83.2 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: 7
• 质子供体: 1
• Log P: -1.48
• LOG S: -0.95
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5