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

• ChemBase编号: 600537
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: C(=O)(N(CCN(CC)CC)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCN(CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C)CC
• InChI: InChI=1S/C27H39N3O2/c1-4-29(5-2)22-21-28(3)27(31)24-11-13-25(14-12-24)32-26-16-19-30(20-17-26)18-15-23-9-7-6-8-10-23/h6-14,26H,4-5,15-22H2,1-3H3
• InChIKey: QCWXULNSQBZGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(diethylamino)ethyl]-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): -2.4353664
• LogD (pH = 7.4): 0.81176937
• Log P: 3.885768
• 摩尔折射率: 133.728 cm^3
• 极化性: 51.48456 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8