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

• ChemBase编号: 614796
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: C1(=O)C(N(Cc2cc(c(cc2)OC)Cl)CCN1C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H21ClN2O2/c1-4-13-15(19)17(2)7-8-18(13)10-11-5-6-14(20-3)12(16)9-11/h5-6,9,13H,4,7-8,10H2,1-3H3
• InChIKey: XBCNGVFBOQEOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9480867
• LogD (pH = 7.4): 2.3892975
• Log P: 2.3991704
• 摩尔折射率: 80.6178 cm^3
• 极化性: 31.473013 Å^3
• 极化表面积: 32.78 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: 2.32
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4