3-(2-methylphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 526140
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-20-7-5-6-10-23(20)24(21-8-3-2-4-9-21)19-25(28)27-13-11-22(12-14-27)26-15-17-29-18-16-26/h2-10,22,24H,11-19H2,1H3
• InChIKey: HFYSYCFHOODNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 4-{1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5235648
• LogD (pH = 7.4): 3.1269855
• Log P: 3.4385223
• 摩尔折射率: 117.7926 cm^3
• 极化性: 45.773094 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: 2.72
• LOG S: -3.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5