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

• ChemBase编号: 639096
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(CCc2ncccc2)CCCC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H27N3OS/c1-16-9-12-21(27-16)22-24-20(17(2)26-22)15-25-14-6-4-8-19(25)11-10-18-7-3-5-13-23-18/h3,5,7,9,12-13,19H,4,6,8,10-11,14-15H2,1-2H3
• InChIKey: ZRBIVJHCSZAPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
• IUPAC传统名: 2-[2-(1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyridine
• 别名: 2-[2-(1-{[5-methyl-2-(5-methyl-2-thienyl)-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): 1.9255627
• LogD (pH = 7.4): 3.7306116
• Log P: 4.609426
• 摩尔折射率: 120.1855 cm^3
• 极化性: 42.9311 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: 4.76
• LOG S: -4.96
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6