N-(4-cyano-2-ethylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase编号: 781047
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(Cc2ccc(C(=O)Nc3c(cc(C#N)cc3)CC)cc2)C(CCC1)C
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C22H25N3O/c1-3-19-13-18(14-23)8-11-21(19)24-22(26)20-9-6-17(7-10-20)15-25-12-4-5-16(25)2/h6-11,13,16H,3-5,12,15H2,1-2H3,(H,24,26)
• InChIKey: DCZJDWJFVHXMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• 别名: N-(4-cyano-2-ethylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.763066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.312415
• LogD (pH = 7.4): 2.7307458
• Log P: 4.6429863
• 摩尔折射率: 107.4578 cm^3
• 极化性: 40.233067 Å^3
• 极化表面积: 56.13 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: 1
• Log P: 3.83
• LOG S: -5.27
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5