(3-{2-[1-(4,6-dimethylpyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 667081
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(C2CN(c3nc(cc(c3)C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H31N5/c1-16-13-17(2)22-19(14-16)25-10-5-7-18(15-25)20-21-8-12-24(20)11-6-9-23(3)4/h8,12-14,18H,5-7,9-11,15H2,1-4H3
• InChIKey: TYSGJUYGZMILIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4,6-dimethylpyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4,6-dimethylpyridin-2-yl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4,6-dimethylpyridin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3543212
• LogD (pH = 7.4): -0.1886854
• Log P: 2.835351
• 摩尔折射率: 105.0948 cm^3
• 极化性: 39.56732 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.65
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6