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

• ChemBase编号: 447067
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2nc(ncc2)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1ccnc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-14-20-8-5-17(21-14)26-9-3-4-15(12-26)19-23-22-18(24(19)2)13-25-10-6-16(27)7-11-25/h5,8,15-16,27H,3-4,6-7,9-13H2,1-2H3
• InChIKey: FMSVNLBBYIREOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({4-methyl-5-[1-(2-methylpyrimidin-4-yl)piperidin-3-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): -1.4476056
• LogD (pH = 7.4): 0.31334588
• Log P: 0.39318803
• 摩尔折射率: 107.8334 cm^3
• 极化性: 39.612106 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.91
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4