3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine

• ChemBase编号: 444040
• 分子式: C19H23NO4S2
• 平均质量: 393.52022
• 单一同位素质量: 393.10685022
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)c1ccsc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C19H23NO4S2/c1-13-9-16(10-14(2)19(13)24-3)18(21)15-5-4-7-20(11-15)26(22,23)17-6-8-25-12-17/h6,8-10,12,15H,4-5,7,11H2,1-3H3
• InChIKey: BWSCOTVKKJVZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(3-thienylsulfonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.477047
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6594994
• LogD (pH = 7.4): 3.6594994
• Log P: 3.6594994
• 摩尔折射率: 103.7057 cm^3
• 极化性: 40.32744 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.23
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3