3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanoic acid

• ChemBase编号: 785714
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C(=O)(C1CN(CCC(=O)O)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: OC(=O)CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H22FNO3/c22-19-13-16(8-9-18(19)15-5-2-1-3-6-15)21(26)17-7-4-11-23(14-17)12-10-20(24)25/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,24,25)
• InChIKey: ZJJLOXWYSRCUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanoic acid
• IUPAC传统名: 3-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]propanoic acid
• 别名: 3-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0996497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9496622
• LogD (pH = 7.4): 0.9213927
• Log P: 0.94978476
• 摩尔折射率: 98.1697 cm^3
• 极化性: 38.85847 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.67
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6