3-(3-fluoro-4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide

• ChemBase编号: 737134
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)NCCC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-2-12-24-22(27)25-13-6-9-18(15-25)21(26)17-10-11-19(20(23)14-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3,(H,24,27)
• InChIKey: YXTFXEFFKUGSDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657882
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.959709
• LogD (pH = 7.4): 3.9597092
• Log P: 3.9597092
• 摩尔折射率: 104.5029 cm^3
• 极化性: 41.00901 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: 4.94
• LOG S: -6.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3