1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol

• ChemBase编号: 677055
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1n(cc(n1)CN1CC(O)CCC1)C1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: OC1CCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24/h10,12,17-18,27H,3-9,11,13H2,1-2H3
• InChIKey: XCMCUELVQAGCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol
• IUPAC传统名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperidin-3-ol
• 别名: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885758
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61733085
• LogD (pH = 7.4): 0.6683209
• Log P: 0.75450355
• 摩尔折射率: 116.5853 cm^3
• 极化性: 39.61086 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: 0.7
• LOG S: -1.5
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4