1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 665780
• 分子式: C17H21NO3S3
• 平均质量: 383.54854
• 单一同位素质量: 383.06835654
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C17H21NO3S3/c1-11-6-8-22-17(11)16(19)14-5-4-7-18(10-14)24(20,21)15-9-12(2)23-13(15)3/h6,8-9,14H,4-5,7,10H2,1-3H3
• InChIKey: FWFUYMCSUSYJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-ylsulfonyl)-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.32372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5083523
• LogD (pH = 7.4): 4.5083523
• Log P: 4.5083523
• 摩尔折射率: 99.2038 cm^3
• 极化性: 38.26051 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: 4.51
• LOG S: -4.3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 3