3-({[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 510659
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H23ClN2O3/c1-14-9-18-15(2)20(28-21(18)19(23)10-14)22(26)25-8-4-6-17(12-25)27-13-16-5-3-7-24-11-16/h3,5,7,9-11,17H,4,6,8,12-13H2,1-2H3
• InChIKey: SUXAYYRCIOCWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8464916
• LogD (pH = 7.4): 3.9058146
• Log P: 3.90664
• Molar Refractivity: 109.246 cm^3
• Polarizability: 42.672947 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -5.96
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4