methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 634425
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1c([nH]cc1C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H27N5/c1-14-4-5-16(20-10-14)18(6-8-19-9-7-18)13-23(3)12-17-21-11-15(2)22-17/h4-5,10-11,19H,6-9,12-13H2,1-3H3,(H,21,22)
• InChIKey: YKEAONLRJHRFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.0108795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8060536
• LogD (pH = 7.4): -1.4945868
• Log P: 1.2984723
• 摩尔折射率: 93.4538 cm^3
• 极化性: 36.354084 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.22
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5