{1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 854410
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: n1c(coc1C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C14H24N2O2/c1-3-5-14(11-17)6-4-7-16(10-14)8-13-9-18-12(2)15-13/h9,17H,3-8,10-11H2,1-2H3
• InChIKey: CQJOLHKSFBGNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.642266
• LogD (pH = 7.4): 0.95648
• Log P: 1.2627766
• 摩尔折射率: 71.217 cm^3
• 极化性: 27.902151 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -0.97
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5