[(1-ethylpiperidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 344644
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1(cncc1)c1ccc(CN(CC2CN(CCC2)CC)C)cc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C19H28N4/c1-3-22-11-4-5-18(15-22)14-21(2)13-17-6-8-19(9-7-17)23-12-10-20-16-23/h6-10,12,16,18H,3-5,11,13-15H2,1-2H3
• InChIKey: XRIGDZOUGMEWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-3-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(1-ethylpiperidin-3-yl)methyl]({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(1-ethylpiperidin-3-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.62928
• LogD (pH = 7.4): -0.6852374
• Log P: 2.5635786
• 摩尔折射率: 107.468 cm^3
• 极化性: 38.21259 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6