3-({[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 554417
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O4/c1-15-10-19-20(26-9-8-25-19)11-18(15)21(24)23-7-3-5-17(13-23)27-14-16-4-2-6-22-12-16/h2,4,6,10-12,17H,3,5,7-9,13-14H2,1H3
• InChIKey: NMBXHCPDBMVZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1630335
• LogD (pH = 7.4): 2.2223566
• Log P: 2.223182
• Molar Refractivity: 101.6388 cm^3
• Polarizability: 38.94911 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: 2.49
• LOG S: -2.71
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4