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

• ChemBase ID: 674977
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H26N2O3/c1-24-19-14-21-20(25-11-2-12-26-21)13-18(19)15-23-9-5-17(6-10-23)16-3-7-22-8-4-16/h3-4,7-8,13-14,17H,2,5-6,9-12,15H2,1H3
• InChIKey: JRTLZYUTVDJRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16412163
• LogD (pH = 7.4): 1.7165358
• Log P: 2.3835804
• Molar Refractivity: 101.5154 cm^3
• Polarizability: 39.45353 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: 2.25
• LOG S: -1.4
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4