1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 614659
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(noc(c1)C)C1N(Cc2sc(nc2)c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-10-18(22-25-14)19-8-3-4-9-23(19)13-17-12-21-20(26-17)15-6-5-7-16(11-15)24-2/h5-7,10-12,19H,3-4,8-9,13H2,1-2H3
• InChIKey: CAKXRGMODPIQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4933274
• LogD (pH = 7.4): 3.8590276
• Log P: 4.0053477
• 摩尔折射率: 113.7274 cm^3
• 极化性: 40.079838 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: 3.7
• LOG S: -4.05
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5