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

• ChemBase编号: 758241
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C21H22ClN3O/c1-15-19(24-21(26-15)16-8-10-17(22)11-9-16)14-25-13-5-3-7-20(25)18-6-2-4-12-23-18/h2,4,6,8-12,20H,3,5,7,13-14H2,1H3
• InChIKey: IKGQLUOQJFFSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1902666
• LogD (pH = 7.4): 4.337511
• Log P: 4.416977
• 摩尔折射率: 113.6648 cm^3
• 极化性: 40.75229 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: 4.16
• LOG S: -4.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4