3-({[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 407494
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H22N2O4/c23-20(16-3-4-18-19(12-16)25-11-10-24-18)22-8-5-17(6-9-22)26-14-15-2-1-7-21-13-15/h1-4,7,12-13,17H,5-6,8-11,14H2
• InChIKey: CCUFRBQMKLKCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1922083
• LogD (pH = 7.4): 1.2515322
• Log P: 1.2523576
• Molar Refractivity: 96.8184 cm^3
• Polarizability: 37.186954 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.28
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4