4-(4-chloro-3-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 584889
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-14-10-16(6-7-18(14)21)20(25)23-9-8-22(19(24)13-23)12-15-4-3-5-17(11-15)26-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: QBUSSKYUDUSHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-3-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(4-chloro-3-methylbenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(4-chloro-3-methylbenzoyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 101.5828 cm^3
• 极化性: 38.60772 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
• Acid pKa: 18.404194
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.902374
• LogD (pH = 7.4): 2.902374
• Log P: 2.902374

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.86