3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase编号: 702267
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C21H22N2O3S/c1-13-10-15(26-2)5-6-16(13)20(24)14-4-3-8-23(12-14)21(25)18-11-19-17(22-18)7-9-27-19/h5-7,9-11,14,22H,3-4,8,12H2,1-2H3
• InChIKey: YHKWIALYZGRBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• 别名: (4-methoxy-2-methylphenyl)[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 9.812629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.515538
• LogD (pH = 7.4): 3.5140862
• Log P: 3.5155566
• 摩尔折射率: 106.3331 cm^3
• 极化性: 41.26399 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.88
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4