5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid

• ChemBase ID: 850682
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CC(CO)CCC2)CC1)OC
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H30N2O4/c1-26-19-5-4-15(11-18(19)20(24)25)12-21-9-6-17(7-10-21)22-8-2-3-16(13-22)14-23/h4-5,11,16-17,23H,2-3,6-10,12-14H2,1H3,(H,24,25)
• InChIKey: ZKJVJPIFGIJRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid
• Synonyms: 5-{[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.203793
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6226902
• LogD (pH = 7.4): -1.5367633
• Log P: -1.4893882
• Molar Refractivity: 102.2147 cm^3
• Polarizability: 39.486366 Å^3
• Polar Surface Area: 73.24 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: 1.41
• LOG S: -3.05
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6