1-{4-[2-(2-phenylethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 439896
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-16(22)20-11-9-18(10-12-20)21-13-14-23-19(15-21)8-7-17-5-3-2-4-6-17/h2-6,18-19H,7-15H2,1H3
• InChIKey: NNXCEOGDTQPBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2-phenylethyl)morpholin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(2-phenylethyl)morpholin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-(1-acetyl-4-piperidinyl)-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5476494
• LogD (pH = 7.4): 1.1862686
• Log P: 1.7428396
• Molar Refractivity: 92.4237 cm^3
• Polarizability: 36.16332 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.44
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4