N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 351704
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)[nH]c2c(c1)scc2
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)ccs2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3OS/c1-24(22(26)20-13-21-19(23-20)8-10-27-21)17-7-4-9-25(14-17)18-11-15-5-2-3-6-16(15)12-18/h2-3,5-6,8,10,13,17-18,23H,4,7,9,11-12,14H2,1H3
• InChIKey: IEEIQJQZWRFQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.866036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71577895
• LogD (pH = 7.4): 2.40416
• Log P: 3.5143423
• 摩尔折射率: 110.3614 cm^3
• 极化性: 43.10579 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.37
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3