(2-{2-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 499926
• 分子式: C17H24ClN5
• 平均质量: 333.85896
• 单一同位素质量: 333.17202347
• SMILES: c1(C2CN(c3ncccc3Cl)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ncccc1Cl)C
• InChI: InChI=1S/C17H24ClN5/c1-21(2)11-12-22-10-8-20-16(22)14-5-4-9-23(13-14)17-15(18)6-3-7-19-17/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3
• InChIKey: ZQHMWPZZTGLGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3-chloropyridin-2-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0786581
• LogD (pH = 7.4): 1.1445041
• Log P: 2.7346444
• 摩尔折射率: 95.4015 cm^3
• 极化性: 36.076088 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.65
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5