N-[4-(3-fluorophenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 462583
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1cnnn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN6O2/c23-19-5-1-3-17(13-19)16-6-8-20(9-7-16)25-22(31)18-4-2-11-28(14-18)21(30)10-12-29-15-24-26-27-29/h1,3,5-9,13,15,18H,2,4,10-12,14H2,(H,25,31)
• InChIKey: FLCKSYZQRQIYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1613643
• LogD (pH = 7.4): 2.1613646
• Log P: 2.1613646
• 摩尔折射率: 127.792 cm^3
• 极化性: 43.85047 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.89
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6