1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 717129
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O2/c1-16-7-8-18(14-17(16)2)21-19-6-5-10-22(15-19)20(24)9-12-23-11-3-4-13-25-23/h7-8,14,19,21H,3-6,9-13,15H2,1-2H3
• InChIKey: DRYXTUOOCFDLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: N-(3,4-dimethylphenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.238902
• LogD (pH = 7.4): 2.3300498
• Log P: 2.331344
• Molar Refractivity: 102.4573 cm^3
• Polarizability: 39.065 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.77
• LOG S: -3.45
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5