N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 825331
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)NCC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c1-2-23-21(26)24-12-6-9-17(14-24)20(25)16-10-11-18(19(22)13-16)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,2,6,9,12,14H2,1H3,(H,23,26)
• InChIKey: VLLOQQIBLVJBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: N-ethyl-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.600839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4371867
• LogD (pH = 7.4): 3.4371867
• Log P: 3.4371867
• 摩尔折射率: 99.9789 cm^3
• 极化性: 39.166412 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3