N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 861759
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C23H28N4O2S/c1-26(13-9-18-6-2-3-11-24-18)22(28)8-7-17-5-4-12-27(16-17)23(29)20-15-21-19(25-20)10-14-30-21/h2-3,6,10-11,14-15,17,25H,4-5,7-9,12-13,16H2,1H3
• InChIKey: CUPQDYJHMFIDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.81323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3824866
• LogD (pH = 7.4): 2.4244258
• Log P: 2.4264789
• 摩尔折射率: 118.5132 cm^3
• 极化性: 46.44609 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7