N-({1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 787021
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C23H27FN4O2/c1-30-19-7-4-16(5-8-19)11-23(29)25-13-17-3-2-10-28(14-17)15-22-26-20-9-6-18(24)12-21(20)27-22/h4-9,12,17H,2-3,10-11,13-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: BDRKZNPSEIMHNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0151523
• LogD (pH = 7.4): 2.4457474
• Log P: 2.6256196
• 摩尔折射率: 113.7845 cm^3
• 极化性: 44.98057 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6