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

• ChemBase编号: 496707
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H22ClN3O/c1-15-20(24-21(26-15)18-3-2-4-19(22)13-18)14-25-11-7-17(8-12-25)16-5-9-23-10-6-16/h2-6,9-10,13,17H,7-8,11-12,14H2,1H3
• InChIKey: RXNZGZLMPDFMIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.266776
• LogD (pH = 7.4): 3.1416283
• Log P: 3.8198988
• 摩尔折射率: 114.4727 cm^3
• 极化性: 40.67394 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4