4-[(3-chloro-4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 512745
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(c(cc1)O)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c1-13-19(24)22(15-4-6-16(25-2)7-5-15)10-9-21(13)12-14-3-8-18(23)17(20)11-14/h3-8,11,13,23H,9-10,12H2,1-2H3
• InChIKey: YKJZFFZHZBQVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(3-chloro-4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(3-chloro-4-hydroxybenzyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.9271207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0331576
• LogD (pH = 7.4): 3.115573
• Log P: 3.2310412
• 摩尔折射率: 97.8523 cm^3
• 极化性: 37.97476 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4