3-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine

• ChemBase ID: 690489
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H26N2O3/c1-24-19-13-21-20(25-10-5-11-26-21)12-17(19)15-23-9-3-2-7-18(23)16-6-4-8-22-14-16/h4,6,8,12-14,18H,2-3,5,7,9-11,15H2,1H3
• InChIKey: XKUWQGNKXODDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine
• Synonyms: 3-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8753444
• LogD (pH = 7.4): 2.4580328
• Log P: 2.7469974
• Molar Refractivity: 101.1546 cm^3
• Polarizability: 39.528927 Å^3
• Polar Surface Area: 43.82 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: 2.6
• LOG S: -1.7
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4