1-[(3,4-dimethylphenyl)methyl]-4-(2-methoxy-6-methylbenzoyl)piperazin-2-one

• ChemBase编号: 408994
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-8-9-18(12-17(15)3)13-23-10-11-24(14-20(23)25)22(26)21-16(2)6-5-7-19(21)27-4/h5-9,12H,10-11,13-14H2,1-4H3
• InChIKey: LBPKSYPQNOWEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methoxy-6-methylbenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(2-methoxy-6-methylbenzoyl)piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-(2-methoxy-6-methylbenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3251722
• LogD (pH = 7.4): 3.3251722
• Log P: 3.3251722
• 摩尔折射率: 106.8604 cm^3
• 极化性: 40.251358 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4