2-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}acetic acid

• ChemBase ID: 679153
• Molecular Formular: C16H22ClNO4
• Molecular Mass: 327.80318
• Monoisotopic Mass: 327.12373587
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C(CC(=O)O)CCCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCCC1CC(=O)O)Cl
• InChI: InChI=1S/C16H22ClNO4/c1-21-14-9-15(22-2)13(17)7-11(14)10-18-6-4-3-5-12(18)8-16(19)20/h7,9,12H,3-6,8,10H2,1-2H3,(H,19,20)
• InChIKey: GAVQFBVDMGPVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-2-yl}acetic acid
• Synonyms: [1-(5-chloro-2,4-dimethoxybenzyl)piperidin-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1330025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10911901
• LogD (pH = 7.4): 0.015313182
• Log P: 0.10711954
• Molar Refractivity: 84.9281 cm^3
• Polarizability: 33.326683 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -5.84
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6