[1-(4-ethoxypyrimidin-2-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 665452
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(ccn2)OCC)CC1)O
• Canonical SMILES: CCOc1ccnc(n1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H23N5O2/c1-3-23-13-4-7-18-16(19-13)21-9-5-12(6-10-21)14(22)15-17-8-11-20(15)2/h4,7-8,11-12,14,22H,3,5-6,9-10H2,1-2H3
• InChIKey: LPNVYBPGMILHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-ethoxypyrimidin-2-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(4-ethoxypyrimidin-2-yl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(4-ethoxypyrimidin-2-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1133574
• LogD (pH = 7.4): 1.51496
• Log P: 1.5236218
• 摩尔折射率: 88.7009 cm^3
• 极化性: 33.173084 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.61
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5