1-{[(3-fluorophenyl)methyl]carbamoyl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 457053
• Molecular Formular: C18H25FN2O4
• Molecular Mass: 352.4005032
• Monoisotopic Mass: 352.17983551
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2cc(F)ccc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)NCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C18H25FN2O4/c1-25-10-4-8-18(16(22)23)7-3-9-21(13-18)17(24)20-12-14-5-2-6-15(19)11-14/h2,5-6,11H,3-4,7-10,12-13H2,1H3,(H,20,24)(H,22,23)
• InChIKey: XTZVASPSBSKRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-fluorophenyl)methyl]carbamoyl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[(3-fluorophenyl)methyl]carbamoyl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-{[(3-fluorobenzyl)amino]carbonyl}-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.185093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7221811
• LogD (pH = 7.4): -0.98855853
• Log P: 2.054987
• Molar Refractivity: 91.2725 cm^3
• Polarizability: 34.991104 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.25
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7