2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase编号: 249193
• 分子式: C16H24Cl2N2O3
• 平均质量: 363.27936
• 单一同位素质量: 362.116398
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(c(cc2C)OC)OC)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cc(OC)c(cc1C)OC.Cl
• InChI: InChI=1S/C16H23ClN2O3.ClH/c1-12-8-14(21-2)15(22-3)9-13(12)11-18-4-6-19(7-5-18)16(20)10-17;/h8-9H,4-7,10-11H2,1-3H3;1H
• InChIKey: RISZNQBMAWUHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC传统名: 2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• 别名: 1-(chloroacetyl)-4-(4,5-dimethoxy-2-methylbenzyl)piperazine hydrochloride

登记号

• MDL号: MFCD06681171
• PubChem SID: 164305103
• PubChem CID: 16248140

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.054709
• LogD (pH = 7.4): 1.7044384
• Log P: 1.7240791
• 摩尔折射率: 87.6428 cm^3
• 极化性: 33.870083 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.19

产品相关信息

• 纯度: 95%
• 成盐信息: HCl