1-{4-[2-(2,2-diphenylethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 424146
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-20(28)26-14-12-23(13-15-26)27-16-17-29-24(19-27)18-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23-25H,12-19H2,1H3
• InChIKey: WWEUXGIOKMJUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2,2-diphenylethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(2,2-diphenylethyl)morpholin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-2-(2,2-diphenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91024864
• LogD (pH = 7.4): 2.6353083
• Log P: 3.1636627
• 摩尔折射率: 117.0673 cm^3
• 极化性: 45.7744 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5