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

• ChemBase编号: 816978
• 分子式: C20H21FN2OS
• 平均质量: 356.4569432
• 单一同位素质量: 356.13586252
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C20H21FN2OS/c21-16-7-5-14(6-8-16)3-4-15-2-1-10-23(13-15)20(24)18-12-19-17(22-18)9-11-25-19/h5-9,11-12,15,22H,1-4,10,13H2
• InChIKey: DYRNPVCXRZQWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.813227
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5575128
• LogD (pH = 7.4): 4.556063
• Log P: 4.5575314
• 摩尔折射率: 98.9107 cm^3
• 极化性: 38.344162 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.6
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4