4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 503515
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-7-3-5-18(20(19)26-2)14-22-12-4-6-17(13-22)15-8-10-16(11-9-15)21(23)24/h3,5,7-11,17H,4,6,12-14H2,1-2H3,(H,23,24)
• InChIKey: UCRBPBNCDFIZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-[1-(2,3-dimethoxybenzyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.926734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8704305
• LogD (pH = 7.4): 0.8678586
• Log P: 0.8765644
• Molar Refractivity: 101.4919 cm^3
• Polarizability: 39.045967 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: 3.67
• LOG S: -4.93
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6