methyl[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 525868
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN(CCN1CCCCC1)C
• Canonical SMILES: CN(Cc1nc([nH]c1C)c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C19H28N4/c1-16-18(21-19(20-16)17-9-5-3-6-10-17)15-22(2)13-14-23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,20,21)
• InChIKey: SMALFTIEMPRYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-methyl-N-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.52057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80393493
• LogD (pH = 7.4): 1.100488
• Log P: 2.9709866
• 摩尔折射率: 107.4457 cm^3
• 极化性: 38.12432 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.77
• LOG S: -2.93
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6