{1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 672537
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nc(cc(n1)C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H27N3O2/c1-13-9-14(2)18-15(17-13)10-19-7-4-5-16(11-19,12-20)6-8-21-3/h9,20H,4-8,10-12H2,1-3H3
• InChIKey: PMWJRJNPXXLWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21883953
• LogD (pH = 7.4): 0.73591936
• Log P: 0.7828102
• 摩尔折射率: 84.026 cm^3
• 极化性: 32.589367 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6