4-[2-(3-methoxyphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 778231
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(=O)COc2cc(OC)ccc2)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-6-4-7-17(10-15)23-12-16(2)22(13-20(23)24)21(25)14-27-19-9-5-8-18(11-19)26-3/h4-11,16H,12-14H2,1-3H3
• InChIKey: VEPAHMSUZYBBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-methoxyphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(3-methoxyphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.259937
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3111188
• LogD (pH = 7.4): 2.3111188
• Log P: 2.3111188
• 摩尔折射率: 101.6534 cm^3
• 极化性: 39.453632 Å^3
• 极化表面积: 59.08 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: 2.66
• LOG S: -4.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5