4-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 453968
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22FN3O3/c23-17-7-8-18-19(12-17)25-20(24-18)9-10-21(27)26-11-1-2-16(13-26)14-3-5-15(6-4-14)22(28)29/h3-8,12,16H,1-2,9-11,13H2,(H,24,25)(H,28,29)
• InChIKey: RKFZQHIXMSXBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.047082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4744096
• LogD (pH = 7.4): -0.018517891
• Log P: 1.6694624
• 摩尔折射率: 106.0993 cm^3
• 极化性: 41.432133 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5