2-(1H-imidazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 576537
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccccc1c1[nH]ccn1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-28-16-7-10-21(18-28)19-29(17-13-20-8-3-2-4-9-20)25(30)23-12-6-5-11-22(23)24-26-14-15-27-24/h2-6,8-9,11-12,14-15,21H,7,10,13,16-19H2,1H3,(H,26,27)
• InChIKey: CZLUDYZUCHUPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.089740954
• LogD (pH = 7.4): 2.3039582
• Log P: 3.7196364
• 摩尔折射率: 132.5241 cm^3
• 极化性: 47.245502 Å^3
• 极化表面积: 52.23 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: 4.15
• LOG S: -4.63
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7