1-[(4-methylthiophen-2-yl)sulfonyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 333452
• 分子式: C16H19NO3S3
• 平均质量: 369.52196
• 单一同位素质量: 369.05270647
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H19NO3S3/c1-11-8-14(22-10-11)23(19,20)17-6-3-4-13(9-17)15(18)16-12(2)5-7-21-16/h5,7-8,10,13H,3-4,6,9H2,1-2H3
• InChIKey: CVXPSJFFJOFKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylthiophen-2-yl)sulfonyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-(4-methylthiophen-2-ylsulfonyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (3-methyl-2-thienyl){1-[(4-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.32337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8960478
• LogD (pH = 7.4): 3.8960478
• Log P: 3.8960478
• 摩尔折射率: 93.2923 cm^3
• 极化性: 36.510822 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.16
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3