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

• ChemBase编号: 513664
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)C1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-33-23-10-7-21(8-11-23)25(31)27-15-17-28(18-16-27)26(32)22-9-12-24(30)29(19-22)14-13-20-5-3-2-4-6-20/h2-8,10-11,22H,9,12-19H2,1H3
• InChIKey: SQHOTEHPXZELHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-{[4-(4-methoxybenzoyl)-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): 1.8913479
• LogD (pH = 7.4): 1.8913484
• Log P: 1.8913484
• 摩尔折射率: 126.2797 cm^3
• 极化性: 48.336697 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.66
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5