1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 586861
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: C(=O)(C1CN(Cc2cc([nH]c2)C#N)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O/c25-21-8-6-18(7-9-21)19-3-1-5-22(12-19)28-24(30)20-4-2-10-29(16-20)15-17-11-23(13-26)27-14-17/h1,3,5-9,11-12,14,20,27H,2,4,10,15-16H2,(H,28,30)
• InChIKey: ROYVLQITXRAYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-cyano-1H-pyrrol-3-yl)methyl]-N-(4'-fluorobiphenyl-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.357973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.439817
• LogD (pH = 7.4): 3.2057357
• Log P: 4.223871
• 摩尔折射率: 116.8164 cm^3
• 极化性: 44.94324 Å^3
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.14
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 5