1-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 458111
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(cnc1)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cncn1C)Cc1ccncc1
• InChI: InChI=1S/C17H25N5/c1-20-9-5-16(6-10-20)22(12-15-3-7-18-8-4-15)13-17-11-19-14-21(17)2/h3-4,7-8,11,14,16H,5-6,9-10,12-13H2,1-2H3
• InChIKey: PVIAVBMJYUUPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3-methylimidazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5321589
• LogD (pH = 7.4): -1.3259549
• Log P: 0.47345656
• 摩尔折射率: 90.2365 cm^3
• 极化性: 34.6583 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: 0.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5