[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 836836
• 分子式: C23H28F2N4
• 平均质量: 398.4920264
• 单一同位素质量: 398.22820336
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)ccc(c2)F)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H28F2N4/c1-28(16-23-26-21-9-8-20(25)13-22(21)27-23)14-18-3-2-11-29(15-18)12-10-17-4-6-19(24)7-5-17/h4-9,13,18H,2-3,10-12,14-16H2,1H3,(H,26,27)
• InChIKey: MVMJCWGCKIHBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.09511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39190492
• LogD (pH = 7.4): 1.8492715
• Log P: 3.9218178
• 摩尔折射率: 112.8089 cm^3
• 极化性: 44.19771 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.33
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7