N-[2-(1-methylpiperidin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 524022
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H21N3OS/c1-18-7-2-3-11(10-18)4-6-16-15(19)13-9-14-12(17-13)5-8-20-14/h5,8-9,11,17H,2-4,6-7,10H2,1H3,(H,16,19)
• InChIKey: VKFRNMOEKYYDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.987212
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.47375
• LogD (pH = 7.4): -0.1177545
• Log P: 1.4736751
• 摩尔折射率: 82.7571 cm^3
• 极化性: 32.54405 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.97
• LOG S: -4.72
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4