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

• ChemBase ID: 562132
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: c1(C(=O)NCCN2CCC(CC2)CO)cc(C(=O)O)cc(c1)OC
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-24-15-9-13(8-14(10-15)17(22)23)16(21)18-4-7-19-5-2-12(11-20)3-6-19/h8-10,12,20H,2-7,11H2,1H3,(H,18,21)(H,22,23)
• InChIKey: BFNUFGSRJITKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)-5-methoxybenzoic acid
• IUPAC Traditional name: 3-({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)-5-methoxybenzoic acid
• Synonyms: 3-[({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5460186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3791955
• LogD (pH = 7.4): -2.4686272
• Log P: -2.379452
• Molar Refractivity: 90.3139 cm^3
• Polarizability: 34.211136 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: -1.96
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7