1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 770793
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-5-2-4-17-14-18(15-27-20(17)19)21(25)23-11-6-16(7-12-23)8-13-24-10-3-9-22-24/h2-5,9-10,16,18H,6-8,11-15H2,1H3
• InChIKey: SOPIHDRSZVWMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2262437
• LogD (pH = 7.4): 2.2263784
• Log P: 2.22638
• Molar Refractivity: 114.5169 cm^3
• Polarizability: 39.85812 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.98
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5