5-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 699698
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC1)cc2)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C22H23FN4O4/c1-14-11-17(23)6-7-18(14)24-21(28)9-4-15-3-2-10-26(13-15)22(29)16-5-8-20-19(12-16)25-31-27(20)30/h5-8,11-12,15H,2-4,9-10,13H2,1H3,(H,24,28)
• InChIKey: PBUIWQTXVNZEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2252998
• LogD (pH = 7.4): 2.2253
• Log P: 2.2253
• 摩尔折射率: 135.825 cm^3
• 极化性: 42.57344 Å^3
• 极化表面积: 102.38 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.8
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 5