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

• ChemBase编号: 863645
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H33N3O2/c1-2-31(22-24-12-17-29-18-13-24)28(32)25-8-10-26(11-9-25)33-27-15-20-30(21-16-27)19-14-23-6-4-3-5-7-23/h3-13,17-18,27H,2,14-16,19-22H2,1H3
• InChIKey: XDYUJSKWEXSHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-ethyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79394203
• LogD (pH = 7.4): 2.5618804
• Log P: 4.017116
• 摩尔折射率: 133.416 cm^3
• 极化性: 51.279057 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8