1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 467690
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: N1(C(=O)CCn2nccc2)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C24H27N3O2/c28-24(12-15-27-14-7-13-25-27)26-16-17-29-22(19-26)18-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-11,13-14,22-23H,12,15-19H2
• InChIKey: BNEXZOFPBGDYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 2-(2,2-diphenylethyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.476169
• LogD (pH = 7.4): 3.4763024
• Log P: 3.476304
• Molar Refractivity: 124.7179 cm^3
• Polarizability: 43.996872 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.87
• LOG S: -4.53
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7