4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 715629
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCOC)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O4/c1-15-3-6-17(7-4-15)23-10-9-22(14-19(23)25)20(26)16-5-8-18(24)21(13-16)11-12-27-2/h3-4,6-7,16H,5,8-14H2,1-2H3
• InChIKey: YWHFKQHDVRGAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[1-(2-methoxyethyl)-6-oxo-3-piperidinyl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305662
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17896898
• LogD (pH = 7.4): 0.17896913
• Log P: 0.17896913
• 摩尔折射率: 101.0506 cm^3
• 极化性: 38.915794 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5