1-(4-chloro-3-fluorobenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 315644
• Molecular Formular: C17H21ClFNO4
• Molecular Mass: 357.8043432
• Monoisotopic Mass: 357.11431406
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C17H21ClFNO4/c1-24-9-3-7-17(16(22)23)6-2-8-20(11-17)15(21)12-4-5-13(18)14(19)10-12/h4-5,10H,2-3,6-9,11H2,1H3,(H,22,23)
• InChIKey: RJLUVOFINBXXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-fluorobenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-3-fluorobenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-chloro-3-fluorobenzoyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3907475
• LogD (pH = 7.4): -0.25949466
• Log P: 2.8986025
• Molar Refractivity: 88.5618 cm^3
• Polarizability: 33.76923 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.52
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6