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

• ChemBase ID: 696674
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-18-16(20)14-6-4-5-7-19(14)10-13-12(17(21)22)8-11(23-2)9-15(13)24-3/h8-9,14H,4-7,10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: PERJDBRRWVUUQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7565236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4832444
• LogD (pH = 7.4): -1.8764435
• Log P: -1.4770895
• Molar Refractivity: 89.4741 cm^3
• Polarizability: 34.472317 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: 0.96
• LOG S: -2.47
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6