N-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 570828
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-2-19-23-10-13-25(19)12-9-20(27)26-11-3-4-16(15-26)14-24-21(28)17-5-7-18(22)8-6-17/h5-8,10,13,16H,2-4,9,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: ZDOBEYRWMBSKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.99

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7925609
• LogD (pH = 7.4): 1.5895762
• Log P: 1.7865162
• 摩尔折射率: 105.8084 cm^3
• 极化性: 39.9177 Å^3
• 极化表面积: 67.23 Å^2