1-butanoyl-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 506394
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-2-5-21(26)25-13-4-7-18(15-25)22(27)24-20-8-3-6-17(14-20)16-9-11-19(23)12-10-16/h3,6,8-12,14,18H,2,4-5,7,13,15H2,1H3,(H,24,27)
• InChIKey: FLTKBPWHRAYZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butanoyl-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-butanoyl-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-butyryl-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0154157
• LogD (pH = 7.4): 4.0154157
• Log P: 4.0154157
• 摩尔折射率: 105.345 cm^3
• 极化性: 41.01007 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.53
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3