4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazin-2-one

• ChemBase编号: 463246
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: N1(Cc2c(cc(c(c2)OCC)OC)Cl)C(C(=O)NCC1)C
• Canonical SMILES: CCOc1cc(CN2CCNC(=O)C2C)c(cc1OC)Cl
• InChI: InChI=1S/C15H21ClN2O3/c1-4-21-14-7-11(12(16)8-13(14)20-3)9-18-6-5-17-15(19)10(18)2/h7-8,10H,4-6,9H2,1-3H3,(H,17,19)
• InChIKey: NCBHOXQOHYMMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazin-2-one
• 别名: 4-(2-chloro-5-ethoxy-4-methoxybenzyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.887943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.759715
• LogD (pH = 7.4): 1.850809
• Log P: 1.8521087
• 摩尔折射率: 82.4089 cm^3
• 极化性: 32.15539 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5