{4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholin-3-yl}methanol

• ChemBase编号: 732715
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c20-11-15-12-21-7-6-19(15)10-13-8-17-16(18-9-13)14-4-2-1-3-5-14/h8-9,14-15,20H,1-7,10-12H2
• InChIKey: ZGFQXDKKHHBRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholin-3-yl}methanol
• 别名: {4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1181715
• LogD (pH = 7.4): 1.5299457
• Log P: 1.5387923
• 摩尔折射率: 82.1286 cm^3
• 极化性: 31.939709 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.23
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4