N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 377823
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ccn1)CC)CN(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2/c1-3-31-20-16-28-26(31)21-29(2)27(32)23-9-11-24(12-10-23)33-25-14-18-30(19-15-25)17-13-22-7-5-4-6-8-22/h4-12,16,20,25H,3,13-15,17-19,21H2,1-2H3
• InChIKey: YKDIOQGZPRRANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23462991
• LogD (pH = 7.4): 1.942871
• Log P: 3.413161
• 摩尔折射率: 132.7514 cm^3
• 极化性: 50.739166 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.03
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8