1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(3-methoxypropyl)piperidine

• ChemBase ID: 819583
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(C(=O)N2CC(CCC2)CCCOC)cc(n2nccc2)ccc1Cl
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C19H24ClN3O2/c1-25-12-3-6-15-5-2-10-22(14-15)19(24)17-13-16(7-8-18(17)20)23-11-4-9-21-23/h4,7-9,11,13,15H,2-3,5-6,10,12,14H2,1H3
• InChIKey: VNFADMLFVSLPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-3-(3-methoxypropyl)piperidine
• Synonyms: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2719684
• LogD (pH = 7.4): 3.2720249
• Log P: 3.2720256
• Molar Refractivity: 100.5918 cm^3
• Polarizability: 38.65222 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.08
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6