2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase编号: 240539
• 分子式: C16H24Cl2N2O
• 平均质量: 331.28056
• 单一同位素质量: 330.12656876
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(cc2)C(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C16H23ClN2O.ClH/c1-13(2)15-5-3-14(4-6-15)12-18-7-9-19(10-8-18)16(20)11-17;/h3-6,13H,7-12H2,1-2H3;1H
• InChIKey: ZNHIYPJBWBEZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2-chloro-1-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• 别名: 2-chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one hydrochloride

登记号

• MDL号: MFCD22392164
• PubChem SID: 164296449
• PubChem CID: 71756576

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8143262
• LogD (pH = 7.4): 2.7289827
• Log P: 2.7710094
• 摩尔折射率: 83.866 cm^3
• 极化性: 32.484528 Å^3
• 极化表面积: 23.55 Å^2

分子性质

理化性质

• 疏水性(logP): 3.51

产品相关信息

• 纯度: 95%