3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 700392
• Molecular Formular: C18H21F2NO4
• Molecular Mass: 353.3604464
• Monoisotopic Mass: 353.1438646
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H21F2NO4/c1-25-13-6-5-12(14(19)15(13)20)16(22)21-8-2-7-18(10-21,17(23)24)9-11-3-4-11/h5-6,11H,2-4,7-10H2,1H3,(H,23,24)
• InChIKey: IURCGZFHBRUFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(2,3-difluoro-4-methoxybenzoyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7803307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1752357
• LogD (pH = 7.4): -0.37487268
• Log P: 2.8964338
• Molar Refractivity: 86.5031 cm^3
• Polarizability: 32.67564 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.68
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5