[(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 674846
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H35FN4/c1-3-4-8-23-25-16-22(26-23)18-27(2)17-20-10-13-28(14-11-20)12-9-19-6-5-7-21(24)15-19/h5-7,15-16,20H,3-4,8-14,17-18H2,1-2H3,(H,25,26)
• InChIKey: LSRBOTMIPWISAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.286815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2594754
• LogD (pH = 7.4): 2.0289245
• Log P: 4.2336254
• 摩尔折射率: 115.156 cm^3
• 极化性: 44.33925 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8