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

• ChemBase编号: 270083
• 分子式: C15H22Cl2N2O
• 平均质量: 317.25398
• 单一同位素质量: 316.11091869
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(cc2)C)CCC1.Cl
• Canonical SMILES: ClCC(=O)N1CCCN(CC1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C15H21ClN2O.ClH/c1-13-3-5-14(6-4-13)12-17-7-2-8-18(10-9-17)15(19)11-16;/h3-6H,2,7-12H2,1H3;1H
• InChIKey: XGFDYRREUOFZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride
• IUPAC传统名: 2-chloro-1-{4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl}ethanone hydrochloride
• 别名: 2-chloro-1-{4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride

登记号

• MDL号: MFCD17167203
• PubChem SID: 164325993
• PubChem CID: 50988161

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15879044
• LogD (pH = 7.4): 1.7740053
• Log P: 2.0993814
• 摩尔折射率: 79.5818 cm^3
• 极化性: 30.645325 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.304

产品相关信息

• 纯度: 95%