1-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 426290
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(nc[nH]1)C)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1[nH]cnc1C)Cc1cccnc1
• InChI: InChI=1S/C17H25N5/c1-14-17(20-13-19-14)12-22(11-15-4-3-7-18-10-15)16-5-8-21(2)9-6-16/h3-4,7,10,13,16H,5-6,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: RXKUBSLSIPARSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8970435
• LogD (pH = 7.4): -1.4459075
• Log P: 0.38115066
• 摩尔折射率: 89.9313 cm^3
• 极化性: 34.663727 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.03
• LOG S: 0.04
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5