2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one hydrochloride

• ChemBase编号: 287112
• 分子式: C18H25Cl3N2O
• 平均质量: 391.7629
• 单一同位素质量: 390.10324647
• SMILES: Clc1ccc(CC(=O)N2C(CN3CCCC3)CCCC2)cc1Cl.Cl
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)Cc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C18H24Cl2N2O.ClH/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21;/h6-7,11,15H,1-5,8-10,12-13H2;1H
• InChIKey: NGVLSOWJSUUYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one hydrochloride
• IUPAC传统名: 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone hydrochloride
• 别名: 2-(3,4-Dichlorophenyl)-1-(2-(pyrrolidin-1-ylmethyl)piperidin-1-yl)ethanone hydrochloride

登记号

• CAS号: 130497-33-5
• MDL号: MFCD00672679
• PubChem SID: 180672643
• PubChem CID: 11315337

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5262375
• LogD (pH = 7.4): 2.0454557
• Log P: 3.794068
• 摩尔折射率: 95.9631 cm^3
• 极化性: 37.469936 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%