3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine

• ChemBase编号: 826459
• 分子式: C18H21NO4S2
• 平均质量: 379.49364
• 单一同位素质量: 379.09120016
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)c1ccsc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C18H21NO4S2/c1-13-10-15(23-2)5-6-17(13)18(20)14-4-3-8-19(11-14)25(21,22)16-7-9-24-12-16/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3
• InChIKey: HJNSHKSZKMXEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(thiophene-3-sulfonyl)piperidine
• 别名: (4-methoxy-2-methylphenyl)[1-(3-thienylsulfonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.525208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1460779
• LogD (pH = 7.4): 3.1460779
• Log P: 3.1460779
• 摩尔折射率: 98.6645 cm^3
• 极化性: 38.56737 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: 3.96
• LOG S: -3.42
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3