(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-2-yl)methanamine

• ChemBase ID: 492467
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(nccc1)Cc1c(CN2CC(OCC2)CN)cccc1
• Canonical SMILES: NCC1OCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H22N4O/c17-10-16-13-19(8-9-21-16)11-14-4-1-2-5-15(14)12-20-7-3-6-18-20/h1-7,16H,8-13,17H2
• InChIKey: YBHIYDLAPHGYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}morpholin-2-yl)methanamine
• Synonyms: ({4-[2-(1H-pyrazol-1-ylmethyl)benzyl]morpholin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6218677
• LogD (pH = 7.4): -0.9211434
• Log P: 1.1112586
• Molar Refractivity: 94.8112 cm^3
• Polarizability: 32.554806 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.22
• LOG S: -0.47
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 5