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

• ChemBase编号: 385850
• 分子式: C24H37FN4O
• 平均质量: 416.5751832
• 单一同位素质量: 416.29514004
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)CCCC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H37FN4O/c1-3-4-9-24-26-16-22(27-24)19-29(14-15-30-2)17-20-10-12-28(13-11-20)18-21-7-5-6-8-23(21)25/h5-8,16,20H,3-4,9-15,17-19H2,1-2H3,(H,26,27)
• InChIKey: RAAKCQMZQHMIID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2866335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0059
• LogD (pH = 7.4): 2.3332887
• Log P: 3.8979888
• 摩尔折射率: 121.4445 cm^3
• 极化性: 46.94252 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.6
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9