5-methyl-2-(pyridin-4-yl)azepane hydrochloride

• ChemBase编号: 169707
• 分子式: C12H19ClN2
• 平均质量: 226.74566
• 单一同位素质量: 226.1236763
• SMILES: c1(ccncc1)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccncc1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-2-3-12(14-9-4-10)11-5-7-13-8-6-11;/h5-8,10,12,14H,2-4,9H2,1H3;1H
• InChIKey: SCBJPFNHXGHEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(pyridin-4-yl)azepane hydrochloride
• IUPAC传统名: 5-methyl-2-(pyridin-4-yl)azepane hydrochloride
• 别名: Hexahydro-5-methyl-2-(4-pyridinyl)-1H-azepine Hydrochloride

登记号

• PubChem SID: 162263839
• PubChem CID: 71317113

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2438116
• LogD (pH = 7.4): -0.31739488
• Log P: 1.9556432
• 摩尔折射率: 58.1109 cm^3
• 极化性: 23.141714 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H294085

A 2,5-disubstituted hexahydro azepine derivative.