2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 473100
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-13-17(12-21-8-5-14(6-9-21)7-10-22)20-18(23-13)15-3-2-4-16(19)11-15/h2-4,11,14,22H,5-10,12H2,1H3
• InChIKey: AODWABDVJJDTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45297888
• LogD (pH = 7.4): 2.2161348
• Log P: 2.9116573
• 摩尔折射率: 103.0643 cm^3
• 极化性: 36.35867 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: 3.17
• LOG S: -3.34
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5