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

• ChemBase编号: 669865
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc(c(o1)C)CN1C(c2cnccc2)CCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H29N3O2/c1-16-17(2)23(28-4)11-10-20(16)24-26-21(18(3)29-24)15-27-13-6-5-9-22(27)19-8-7-12-25-14-19/h7-8,10-12,14,22H,5-6,9,13,15H2,1-4H3
• InChIKey: QNSFEGZVYCUVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4789495
• LogD (pH = 7.4): 4.1070538
• Log P: 4.448443
• 摩尔折射率: 125.8527 cm^3
• 极化性: 44.940804 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4