3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 840885
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-26-15-20-11-16(8-9-21(20)27-2)13-23-10-4-7-19(14-23)17-5-3-6-18(12-17)22(24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3,(H,24,25)
• InChIKey: IUKUUSVIHBEYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-{1-[4-methoxy-3-(methoxymethyl)benzyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -4.95
• Polar Surface Area: 59.0 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.7797174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90371084
• LogD (pH = 7.4): 0.90377605
• Log P: 0.9081578
• Molar Refractivity: 106.5958 cm^3
• Polarizability: 40.89568 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7