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

• ChemBase编号: 506627
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)C)CC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H29N7O/c1-15-20-7-4-19(21-15)25-9-5-16(6-10-25)11-26-13-17(22-23-26)12-24-8-2-3-18(27)14-24/h4,7,13,16,18,27H,2-3,5-6,8-12,14H2,1H3
• InChIKey: RTTBJADJDFUJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]piperidin-3-ol
• 别名: 1-[(1-{[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl}-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): -0.87147844
• LogD (pH = 7.4): 1.1769006
• Log P: 1.3141079
• 摩尔折射率: 117.2122 cm^3
• 极化性: 39.68457 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.6
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5