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

• ChemBase编号: 544388
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(C2CN(c3cc(nc(c3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C19H29N5/c1-15-12-18(13-16(2)21-15)24-8-5-6-17(14-24)19-20-7-9-23(19)11-10-22(3)4/h7,9,12-13,17H,5-6,8,10-11,14H2,1-4H3
• InChIKey: GPSQGUATCYQCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2,6-dimethylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2,6-dimethylpyridin-4-yl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2,6-dimethylpyridin-4-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): -3.8615303
• LogD (pH = 7.4): -1.4068204
• Log P: 1.7988825
• 摩尔折射率: 99.4662 cm^3
• 极化性: 37.7207 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: 2.02
• LOG S: -2.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5