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

• ChemBase编号: 421628
• 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)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H22ClN3O/c1-15-19(24-21(26-15)16-6-4-8-18(22)12-16)14-25-11-3-2-9-20(25)17-7-5-10-23-13-17/h4-8,10,12-13,20H,2-3,9,11,14H2,1H3
• InChIKey: AVLJVCGYIWDRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[2-(3-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): 2.2476544
• LogD (pH = 7.4): 3.8607275
• Log P: 4.183316
• 摩尔折射率: 114.1119 cm^3
• 极化性: 40.7497 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: -4.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4