{4-[(2-chlorophenyl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidin-4-yl}methanol

• ChemBase ID: 616742
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C(=O)(N1CCC(Cc2c(Cl)cccc2)(CC1)CO)c1[nH]ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1[nH]ccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O2/c19-15-5-2-1-4-14(15)12-18(13-22)7-10-21(11-8-18)17(23)16-6-3-9-20-16/h1-6,9,20,22H,7-8,10-13H2
• InChIKey: WALKKVODTKDFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidin-4-yl}methanol
• Synonyms: [4-(2-chlorobenzyl)-1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 1.16
• LOG S: -2.62

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.741117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6102018
• LogD (pH = 7.4): 2.6102018
• Log P: 2.610202
• Molar Refractivity: 92.0073 cm^3
• Polarizability: 35.04426 Å^3
• Polar Surface Area: 56.33 Å^2