5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 695468
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CCOC)C1)CCc1ccccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-16-15-22-11-13-23(14-12-22)21(26)19-7-8-20(25)24(17-19)10-9-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: MRDAEAVPEFIPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4368737
• LogD (pH = 7.4): 0.8150349
• Log P: 0.9209753
• 摩尔折射率: 105.9183 cm^3
• 极化性: 41.131012 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -0.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6