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

• ChemBase编号: 319964
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)OC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H29N7O2/c1-24-16(13-25-9-6-15(27)7-10-25)22-23-18(24)14-4-11-26(12-5-14)19-20-8-3-17(21-19)28-2/h3,8,14-15,27H,4-7,9-13H2,1-2H3
• InChIKey: YEERIWUDYZGWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(4-methoxypyrimidin-2-yl)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: 15.179249
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.90304065
• LogD (pH = 7.4): 0.09649561
• Log P: 0.1434957
• 摩尔折射率: 109.7722 cm^3
• 极化性: 40.394123 Å^3
• 极化表面积: 92.43 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: 1.21
• LOG S: -2.05
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5