3-(5-chloro-2-methoxybenzoyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 401370
• Molecular Formular: C20H24ClN3O3
• Molecular Mass: 389.87586
• Monoisotopic Mass: 389.15061932
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)Cl)OC)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-12(2)16-10-17(23-22-16)20(26)24-8-4-5-13(11-24)19(25)15-9-14(21)6-7-18(15)27-3/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3,(H,22,23)
• InChIKey: MRYLJOAIDQQFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxybenzoyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(5-chloro-2-methoxybenzoyl)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidine
• Synonyms: (5-chloro-2-methoxyphenyl){1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.29982
• LogD (pH = 7.4): 3.2979324
• Log P: 3.2999463
• Molar Refractivity: 105.6006 cm^3
• Polarizability: 39.80984 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: 2.75
• LOG S: -4.39
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5