3-(2-methoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 717958
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H23N3O3/c1-29-21-11-3-2-10-20(21)22(27)18-8-5-13-25(16-18)23(28)17-7-4-9-19(15-17)26-14-6-12-24-26/h2-4,6-7,9-12,14-15,18H,5,8,13,16H2,1H3
• InChIKey: AUAOPGPISQGTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-methoxybenzoyl)-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: (2-methoxyphenyl){1-[3-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1825855
• LogD (pH = 7.4): 3.182642
• Log P: 3.1826427
• Molar Refractivity: 111.7997 cm^3
• Polarizability: 42.722534 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -4.82
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4