{[4-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine

• ChemBase编号: 454446
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C23H28N4/c1-25(2)16-19-5-9-21(10-6-19)23-4-3-14-26(23)17-20-7-11-22(12-8-20)27-15-13-24-18-27/h5-13,15,18,23H,3-4,14,16-17H2,1-2H3
• InChIKey: KAZKFVDSPJVIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• IUPAC传统名: {[4-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)phenyl]methyl}dimethylamine
• 别名: (4-{1-[4-(1H-imidazol-1-yl)benzyl]pyrrolidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0948448
• LogD (pH = 7.4): 0.3763524
• Log P: 3.8092415
• 摩尔折射率: 122.9156 cm^3
• 极化性: 44.149452 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.51
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6