dimethyl(2-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 491946
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(C2CN(c3c(cncc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccncc1C)C
• InChI: InChI=1S/C18H27N5/c1-15-13-19-7-6-17(15)23-9-4-5-16(14-23)18-20-8-10-22(18)12-11-21(2)3/h6-8,10,13,16H,4-5,9,11-12,14H2,1-3H3
• InChIKey: YBQUUEFFHFGZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(3-methylpyridin-4-yl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(3-methyl-4-pyridinyl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6836011
• LogD (pH = 7.4): -0.46460778
• Log P: 2.0495636
• 摩尔折射率: 95.3244 cm^3
• 极化性: 35.9544 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: 1.56
• LOG S: -1.81
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5