{1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 675051
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(ncc(CN2CC(CO)(CCC2)CCOC)cn1)C1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-25-11-9-20(16-24)8-5-10-23(15-20)14-17-12-21-19(22-13-17)18-6-3-2-4-7-18/h12-13,18,24H,2-11,14-16H2,1H3
• InChIKey: JRCSRFNNTJGFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.119591214
• LogD (pH = 7.4): 1.8562434
• Log P: 2.3988867
• 摩尔折射率: 101.1589 cm^3
• 极化性: 39.30249 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7