N-[4-(furan-2-yl)phenyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 472435
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H21N3O3S/c27-22(24-17-7-5-15(6-8-17)20-4-2-11-29-20)16-3-1-10-26(14-16)23(28)19-13-21-18(25-19)9-12-30-21/h2,4-9,11-13,16,25H,1,3,10,14H2,(H,24,27)
• InChIKey: MMODDQLSTZEMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.812512
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5473228
• LogD (pH = 7.4): 3.5458705
• Log P: 3.5473413
• 摩尔折射率: 116.816 cm^3
• 极化性: 45.939804 Å^3
• 极化表面积: 78.34 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: 2
• Log P: 4.26
• LOG S: -6.92
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4