1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 634122
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H26N2O4S/c1-14-19(15(2)25-20-14)26(22,23)21-12-4-5-17(13-21)7-6-16-8-10-18(24-3)11-9-16/h8-11,17H,4-7,12-13H2,1-3H3
• InChIKey: VQPKGCKXVOOIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[2-(4-methoxyphenyl)ethyl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-[2-(4-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8027124
• LogD (pH = 7.4): 2.8027146
• Log P: 2.8027146
• 摩尔折射率: 101.5663 cm^3
• 极化性: 39.349983 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.53
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4