1-[3-(carbamoylmethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 603642
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cccc(c1)OCC(=O)N)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-2-7-18(17(23)24)8-4-9-20(12-18)16(22)13-5-3-6-14(10-13)25-11-15(19)21/h3,5-6,10H,2,4,7-9,11-12H2,1H3,(H2,19,21)(H,23,24)
• InChIKey: GVBVWSBFWGWAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(carbamoylmethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(carbamoylmethoxy)benzoyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[3-(2-amino-2-oxoethoxy)benzoyl]-3-propyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9760544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07371292
• LogD (pH = 7.4): -1.7138689
• Log P: 1.4587774
• Molar Refractivity: 91.2307 cm^3
• Polarizability: 35.15435 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.82
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 7