N-{[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 611828
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-24-12-15(10-22)9-18(24)20(27)25-8-2-3-14(13-25)11-23-19(26)16-4-6-17(21)7-5-16/h4-7,9,12,14H,2-3,8,11,13H2,1H3,(H,23,26)
• InChIKey: YPFIWPUJYUWEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-cyano-1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-({1-[(4-cyano-1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8799536
• LogD (pH = 7.4): 1.879954
• Log P: 1.879954
• 摩尔折射率: 100.6161 cm^3
• 极化性: 36.926327 Å^3
• 极化表面积: 78.13 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: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.81
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 4