3-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl}propanoic acid

• ChemBase编号: 621479
• 分子式: C15H19ClFNO2
• 平均质量: 299.7682632
• 单一同位素质量: 299.10883475
• SMILES: N1(Cc2cc(cc(c2)F)Cl)CC(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C15H19ClFNO2/c16-13-6-12(7-14(17)8-13)10-18-5-1-2-11(9-18)3-4-15(19)20/h6-8,11H,1-5,9-10H2,(H,19,20)
• InChIKey: AHNIFXRMGXOCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl}propanoic acid
• IUPAC传统名: 3-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl}propanoic acid
• 别名: 3-[1-(3-chloro-5-fluorobenzyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8905268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73080325
• LogD (pH = 7.4): 0.64691246
• Log P: 0.7338665
• 摩尔折射率: 77.1029 cm^3
• 极化性: 29.786787 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5