1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 659371
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CN(C(=O)CCN2C(=O)CCCC2)CC1(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C21H29N3O4/c1-21(2)15-23(19(26)11-13-22-12-5-4-6-18(22)25)14-20(27)24(21)16-7-9-17(28-3)10-8-16/h7-10H,4-6,11-15H2,1-3H3
• InChIKey: GVGNBXRTJVJQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[3-(2-oxo-1-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.264063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5883476
• LogD (pH = 7.4): 0.58834773
• Log P: 0.58834773
• 摩尔折射率: 105.1842 cm^3
• 极化性: 40.80927 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: 3.63
• LOG S: -1.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4