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

• ChemBase编号: 533311
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(cn(nc1)C)CN(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C27H34N4O2/c1-3-31(21-23-19-28-29(2)20-23)27(32)24-9-11-25(12-10-24)33-26-14-17-30(18-15-26)16-13-22-7-5-4-6-8-22/h4-12,19-20,26H,3,13-18,21H2,1-2H3
• InChIKey: XIJKXKPJRFICGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)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): 0.54899645
• LogD (pH = 7.4): 2.2090337
• Log P: 3.6626484
• 摩尔折射率: 144.4763 cm^3
• 极化性: 50.731697 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: 3.64
• LOG S: -5.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8