1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase ID: 314424
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H22FN3O3/c1-27-18-7-6-13(9-15(18)21)19(25)14-3-2-8-24(11-14)20(26)17-10-16(22-23-17)12-4-5-12/h6-7,9-10,12,14H,2-5,8,11H2,1H3,(H,22,23)
• InChIKey: GGWMCPGQWWINBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine
• Synonyms: {1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.68691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3747604
• LogD (pH = 7.4): 2.3726938
• Log P: 2.3748777
• Molar Refractivity: 99.21 cm^3
• Polarizability: 36.907654 Å^3
• Polar Surface Area: 75.29 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: 2.61
• LOG S: -5.01
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4