1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 375590
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-12-6-4-5-7-16(12)23-15-8-10-20(11-9-15)18(21)17-13(2)22-14(3)19-17/h4-7,15H,8-11H2,1-3H3
• InChIKey: GGUOGDKDBXXEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.7
• LOG S: -3.06
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 94.2771 cm^3
• 极化性: 35.56419 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.665571
• LogD (pH = 7.4): 2.665571
• Log P: 2.665571