1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 326545
• 分子式: C19H20ClN3OS
• 平均质量: 373.8996
• 单一同位素质量: 373.10156096
• SMILES: c1(nc(c(o1)C)CN1C(c2nccs2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1c1nccs1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3OS/c1-13-16(22-18(24-13)14-6-2-3-7-15(14)20)12-23-10-5-4-8-17(23)19-21-9-11-25-19/h2-3,6-7,9,11,17H,4-5,8,10,12H2,1H3
• InChIKey: VYJPGDGBXGWIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3770242
• LogD (pH = 7.4): 4.247911
• Log P: 4.2851367
• 摩尔折射率: 110.8793 cm^3
• 极化性: 39.447765 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: 3.98
• LOG S: -4.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4