4-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 861480
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)CC1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-20(9-12-21(2)13-10-20)17-22-14-15-23(19(24)16-22)11-8-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3
• InChIKey: QMWIWOBKPGOLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(1,4-dimethylpiperidin-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7741158
• LogD (pH = 7.4): -0.062604055
• Log P: 2.0155795
• 摩尔折射率: 99.7541 cm^3
• 极化性: 38.932384 Å^3
• 极化表面积: 26.79 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: 2.86
• LOG S: -4.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5