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

• ChemBase编号: 784728
• 分子式: C23H28ClFN4
• 平均质量: 414.9466232
• 单一同位素质量: 414.19865282
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClFN4/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: LVSLRNNUQJRREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.09822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053510685
• LogD (pH = 7.4): 2.2300396
• Log P: 4.3564677
• 摩尔折射率: 117.3973 cm^3
• 极化性: 46.41082 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: 4.94
• LOG S: -4.71
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7