N-[3-(4-fluorophenyl)phenyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 847195
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(nnc(o1)C)CN1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(o1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-15-25-26-21(29-15)14-27-11-3-5-18(13-27)22(28)24-20-6-2-4-17(12-20)16-7-9-19(23)10-8-16/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,24,28)
• InChIKey: VSVXFYUEBLIODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9285765
• LogD (pH = 7.4): 2.3651292
• Log P: 2.5455608
• 摩尔折射率: 111.1518 cm^3
• 极化性: 42.2687 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.36
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5