4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 557792
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H25ClN4O/c21-19-3-1-15(2-4-19)13-24-8-5-17(14-24)16-6-9-25(10-7-16)20(26)18-11-22-23-12-18/h1-4,11-12,16-17H,5-10,13-14H2,(H,22,23)
• InChIKey: WSPIZTZIKHKSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-1-(1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.42

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.018367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5564298
• LogD (pH = 7.4): 1.0312786
• Log P: 2.2989616
• Molar Refractivity: 105.7217 cm^3
• Polarizability: 39.91733 Å^3
• Polar Surface Area: 52.23 Å^2