3-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 839101
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H26N2O3/c25-22(19-9-13-26-21-6-2-1-5-18(21)14-19)24-11-7-20(8-12-24)27-16-17-4-3-10-23-15-17/h1-6,10,15,19-20H,7-9,11-14,16H2
• InChIKey: VZMVQFUQPHWCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0155916
• LogD (pH = 7.4): 2.074916
• Log P: 2.0757413
• Molar Refractivity: 103.8195 cm^3
• Polarizability: 40.392868 Å^3
• Polar Surface Area: 51.66 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: 2.84
• LOG S: -3.0
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4