3-[(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 451818
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(cncc1)c1ccc(CN2CC(Cc3cc(C(=O)N)ccc3)CC2)cc1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H24N4O/c23-22(27)20-3-1-2-18(13-20)12-19-8-10-25(15-19)14-17-4-6-21(7-5-17)26-11-9-24-16-26/h1-7,9,11,13,16,19H,8,10,12,14-15H2,(H2,23,27)
• InChIKey: MWZBCBXCZYSBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-({1-[4-(1H-imidazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.607201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0091687
• LogD (pH = 7.4): 0.5725421
• Log P: 2.8775904
• 摩尔折射率: 118.3361 cm^3
• 极化性: 41.62683 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6