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

• ChemBase ID: 785297
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H26N2O3/c1-24-19-14-21-20(25-11-6-12-26-21)13-16(19)15-23-10-5-3-8-18(23)17-7-2-4-9-22-17/h2,4,7,9,13-14,18H,3,5-6,8,10-12,15H2,1H3
• InChIKey: IAHFROCZHRENHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidin-2-yl}pyridine
• Synonyms: 2-{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): 1.8274587
• LogD (pH = 7.4): 2.913436
• Log P: 2.9806585
• Molar Refractivity: 100.7075 cm^3
• Polarizability: 39.529846 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