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

• ChemBase编号: 579195
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ncccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCc1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O/c1-17-22(26-23(28-17)20-10-2-3-11-21(20)24)16-27-15-7-5-9-19(27)13-12-18-8-4-6-14-25-18/h2-4,6,8,10-11,14,19H,5,7,9,12-13,15-16H2,1H3
• InChIKey: XKJBQWRPRBZNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9276145
• LogD (pH = 7.4): 3.7163663
• Log P: 4.790462
• 摩尔折射率: 123.0441 cm^3
• 极化性: 44.38132 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.84
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6