1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 351763
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-20(18-7-3-2-4-8-18)10-6-12-22(17-20)19(23)9-5-11-21-13-15-24-16-14-21/h2-4,7-8H,5-6,9-17H2,1H3
• InChIKey: RONKPWSDOKVWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-(3-methyl-3-phenylpiperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• Synonyms: 4-[4-(3-methyl-3-phenylpiperidin-1-yl)-4-oxobutyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64464
• LogD (pH = 7.4): 2.1319356
• Log P: 2.3428795
• Molar Refractivity: 97.3239 cm^3
• Polarizability: 38.082264 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -3.97
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5