4-(piperidin-1-ylmethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 689771
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)CCC)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-2-11-24-14-10-21-19(24)15-22-20(25)18-8-6-17(7-9-18)16-23-12-4-3-5-13-23/h6-10,14H,2-5,11-13,15-16H2,1H3,(H,22,25)
• InChIKey: MLIHYFVZRGOXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[(1-propylimidazol-2-yl)methyl]benzamide
• 别名: 4-(1-piperidinylmethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.840359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0881555
• LogD (pH = 7.4): 1.0480026
• Log P: 2.621501
• 摩尔折射率: 101.7815 cm^3
• 极化性: 38.69604 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7