1-(4,6-dimethylpyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 437256
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CCC(CC2)(CN2CCCC2)O)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-13-11-14(2)18-15(17-13)20-9-5-16(21,6-10-20)12-19-7-3-4-8-19/h11,21H,3-10,12H2,1-2H3
• InChIKey: MKXVHKXNLWQIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7714179
• LogD (pH = 7.4): -1.699311
• Log P: 0.76557595
• 摩尔折射率: 85.4539 cm^3
• 极化性: 32.309048 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.76
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3