3-[1-(3-fluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 483661
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H18FNO3/c20-17-8-2-5-14(11-17)18(22)21-9-3-7-16(12-21)13-4-1-6-15(10-13)19(23)24/h1-2,4-6,8,10-11,16H,3,7,9,12H2,(H,23,24)
• InChIKey: BSPYVXNORHOBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(3-fluorobenzoyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(3-fluorobenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9504687
• LogD (pH = 7.4): 0.28555986
• Log P: 3.420666
• 摩尔折射率: 89.111 cm^3
• 极化性: 33.24004 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3