2-(naphthalen-1-ylmethyl)-4-[3-(1H-pyrazol-1-yl)propyl]morpholine

• ChemBase ID: 323057
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1n(ccc1)CCCN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: C1CN(CCCn2cccn2)CC(O1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-9-21-18(6-1)7-3-8-19(21)16-20-17-23(14-15-25-20)11-5-13-24-12-4-10-22-24/h1-4,6-10,12,20H,5,11,13-17H2
• InChIKey: QGFXPEDMDNVCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-ylmethyl)-4-[3-(1H-pyrazol-1-yl)propyl]morpholine
• IUPAC Traditional name: 2-(naphthalen-1-ylmethyl)-4-[3-(pyrazol-1-yl)propyl]morpholine
• Synonyms: 2-(1-naphthylmethyl)-4-[3-(1H-pyrazol-1-yl)propyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1166656
• LogD (pH = 7.4): 2.8294337
• Log P: 3.323588
• Molar Refractivity: 112.4084 cm^3
• Polarizability: 40.35602 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.91
• LOG S: -3.81
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6