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

• ChemBase编号: 575177
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: C(=O)(N(CCC1CCOCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C28H38N2O3/c1-29(17-11-24-15-21-32-22-16-24)28(31)25-7-9-26(10-8-25)33-27-13-19-30(20-14-27)18-12-23-5-3-2-4-6-23/h2-10,24,27H,11-22H2,1H3
• InChIKey: YVVJGZKCQVTGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8281893
• LogD (pH = 7.4): 2.4880555
• Log P: 3.9419093
• 摩尔折射率: 134.1832 cm^3
• 极化性: 51.74523 Å^3
• 极化表面积: 42.01 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: 3.59
• LOG S: -5.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9