3,5-dimethoxy-2-{[3-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 771512
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-18-16(20)11-5-4-6-19(9-11)10-14-13(17(21)22)7-12(23-2)8-15(14)24-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: QQQPBESDAJJYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{[3-(methylcarbamoyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-({3-[(methylamino)carbonyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.782313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8276793
• LogD (pH = 7.4): -1.8550912
• Log P: -1.8280165
• Molar Refractivity: 89.7301 cm^3
• Polarizability: 34.47232 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.88
• LOG S: -2.4
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6