2-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 385029
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C18H21ClN2O/c1-22-18-9-8-14(12-15(18)19)13-21-11-5-3-7-17(21)16-6-2-4-10-20-16/h2,4,6,8-10,12,17H,3,5,7,11,13H2,1H3
• InChIKey: XXOWUBRSQIWBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl}pyridine
• Synonyms: 2-[1-(3-chloro-4-methoxybenzyl)piperidin-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8559492
• LogD (pH = 7.4): 3.9440055
• Log P: 4.011611
• Molar Refractivity: 89.6895 cm^3
• Polarizability: 35.26548 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -1.9
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4