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

• ChemBase编号: 465648
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2cnccc2)CCCC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N3OS/c1-14-8-9-19(25-14)20-22-17(15(2)24-20)13-23-11-4-3-7-18(23)16-6-5-10-21-12-16/h5-6,8-10,12,18H,3-4,7,11,13H2,1-2H3
• InChIKey: KURHUGHTHXIMDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[5-methyl-2-(5-methyl-2-thienyl)-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): 2.326665
• LogD (pH = 7.4): 3.8003051
• Log P: 4.00228
• 摩尔折射率: 111.2533 cm^3
• 极化性: 39.318005 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: 4.05
• LOG S: -3.97
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4