1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 343621
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(CN2C(CCn3nccc3)CCCC2)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H29N3O3/c1-25-19-15-21-20(26-12-5-13-27-21)14-17(19)16-23-9-3-2-6-18(23)7-11-24-10-4-8-22-24/h4,8,10,14-15,18H,2-3,5-7,9,11-13,16H2,1H3
• InChIKey: IOIPCJLPQXZQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.2312127
• LogD (pH = 7.4): 1.5372515
• Log P: 2.5297375
• Molar Refractivity: 116.5567 cm^3
• Polarizability: 40.84388 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -3.34
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0