3-({[1-(5-chloro-2-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 862631
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C19H21ClN2O2/c1-14-6-7-16(20)10-18(14)19(23)22-9-3-5-17(12-22)24-13-15-4-2-8-21-11-15/h2,4,6-8,10-11,17H,3,5,9,12-13H2,1H3
• InChIKey: UNMVPNBDXNXETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(5-chloro-2-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-chloro-2-methylbenzoyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(5-chloro-2-methylbenzoyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2539456
• LogD (pH = 7.4): 3.3132687
• Log P: 3.314094
• Molar Refractivity: 95.4862 cm^3
• Polarizability: 36.495487 Å^3
• Polar Surface Area: 42.43 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: 2.36
• LOG S: -2.43
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4