1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase编号: 607861
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2ncc[nH]2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ncc[nH]1
• InChI: InChI=1S/C17H23FN4/c1-21(13-17-19-8-9-20-17)15-6-4-10-22(12-15)11-14-5-2-3-7-16(14)18/h2-3,5,7-9,15H,4,6,10-13H2,1H3,(H,19,20)
• InChIKey: VSAKQLUEESPRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.618498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8382148
• LogD (pH = 7.4): 1.350471
• Log P: 2.2207232
• 摩尔折射率: 86.9418 cm^3
• 极化性: 33.437016 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -1.51
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5