4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine

• ChemBase ID: 650928
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O2/c1-2-18-19(23-12-11-22-18)13-15(1)14-21-9-5-17(6-10-21)16-3-7-20-8-4-16/h1-4,7-8,13,17H,5-6,9-12,14H2
• InChIKey: LWMQVRWCMXJDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine
• Synonyms: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44338083
• LogD (pH = 7.4): 1.4378694
• Log P: 2.4812918
• Molar Refractivity: 90.1868 cm^3
• Polarizability: 35.098705 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -0.87
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3