4-cyano-N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 545509
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: N1(Cc2cc(C#N)ccc2)CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C21H20N4O/c22-11-16-4-6-20(7-5-16)21(26)24-13-19-8-9-25(15-19)14-18-3-1-2-17(10-18)12-23/h1-7,10,19H,8-9,13-15H2,(H,24,26)
• InChIKey: MMFYMZKSLDPIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-{[1-(3-cyanobenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.54105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23349465
• LogD (pH = 7.4): 1.5301683
• Log P: 2.5686226
• 摩尔折射率: 101.6582 cm^3
• 极化性: 38.259785 Å^3
• 极化表面积: 79.92 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 5