({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 705264
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1c(c[nH]c1C)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN4O/c1-17-23-13-20(24-17)16-26(11-12-27-2)14-18-7-9-25(10-8-18)15-19-5-3-4-6-21(19)22/h3-6,13,18H,7-12,14-16H2,1-2H3,(H,23,24)
• InChIKey: GCEXKXIQBVTOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-[(2-methyl-1H-imidazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.442597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5800073
• LogD (pH = 7.4): 0.72941184
• Log P: 2.3083155
• 摩尔折射率: 107.6156 cm^3
• 极化性: 41.418365 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.41
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8