3-{[3-(3-hydroxypiperidin-1-yl)propyl]carbamoyl}benzoic acid

• ChemBase ID: 666279
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c19-14-6-2-8-18(11-14)9-3-7-17-15(20)12-4-1-5-13(10-12)16(21)22/h1,4-5,10,14,19H,2-3,6-9,11H2,(H,17,20)(H,21,22)
• InChIKey: ZJDIDGFOODAZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-hydroxypiperidin-1-yl)propyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-{[3-(3-hydroxypiperidin-1-yl)propyl]carbamoyl}benzoic acid
• Synonyms: 3-({[3-(3-hydroxypiperidin-1-yl)propyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.862783
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1768491
• LogD (pH = 7.4): -2.1847548
• Log P: -2.171707
• Molar Refractivity: 83.6773 cm^3
• Polarizability: 31.668224 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.0
• LOG S: -2.29
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6