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

• ChemBase编号: 738298
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: n1c(cc(o1)CN1CC(CO)(CCC1)CCOC)C1CCCCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H32N2O3/c1-23-11-9-19(15-22)8-5-10-21(14-19)13-17-12-18(20-24-17)16-6-3-2-4-7-16/h12,16,22H,2-11,13-15H2,1H3
• InChIKey: ZTTZWGBFIKKILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.108225934
• LogD (pH = 7.4): 1.8441478
• Log P: 2.4076467
• 摩尔折射率: 95.7812 cm^3
• 极化性: 37.076984 Å^3
• 极化表面积: 58.73 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: 1.96
• LOG S: -2.32
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7