3-({[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 470316
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-24-18-5-4-15(20)11-17(18)19(23)22-9-6-16(7-10-22)25-13-14-3-2-8-21-12-14/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3
• InChIKey: RMESEGWKCZHLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(5-chloro-2-methoxybenzoyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1254492
• LogD (pH = 7.4): 2.184773
• Log P: 2.1855984
• Molar Refractivity: 97.129 cm^3
• Polarizability: 37.265842 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.53
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5