3-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}propanoic acid

• ChemBase ID: 768516
• Molecular Formular: C16H22ClNO3
• Molecular Mass: 311.80378
• Monoisotopic Mass: 311.12882125
• SMILES: N1(Cc2cc(c(cc2)OC)Cl)C(CCC(=O)O)CCCC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCCCC1CCC(=O)O
• InChI: InChI=1S/C16H22ClNO3/c1-21-15-7-5-12(10-14(15)17)11-18-9-3-2-4-13(18)6-8-16(19)20/h5,7,10,13H,2-4,6,8-9,11H2,1H3,(H,19,20)
• InChIKey: KSIBCNRAEWXHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}propanoic acid
• Synonyms: 3-[1-(3-chloro-4-methoxybenzyl)piperidin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.862864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5419194
• LogD (pH = 7.4): 0.5269337
• Log P: 0.54686344
• Molar Refractivity: 83.2199 cm^3
• Polarizability: 32.626644 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -6.07
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6