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

• ChemBase ID: 511837
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C24H25N3O3/c1-30-22-11-3-2-10-21(22)23(28)20-9-5-13-26(17-20)24(29)19-8-4-7-18(15-19)16-27-14-6-12-25-27/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3
• InChIKey: HPIBVINRSIJSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.249034
• LogD (pH = 7.4): 3.2491558
• Log P: 3.2491572
• Molar Refractivity: 126.954 cm^3
• Polarizability: 43.806786 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.06
• LOG S: -4.76
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5