1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 370334
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CCN2OCCC2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCN1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C19H30N4O2/c1-2-21(15-17-6-9-20-10-7-17)18-5-3-11-22(16-18)19(24)8-13-23-12-4-14-25-23/h6-7,9-10,18H,2-5,8,11-16H2,1H3
• InChIKey: PDZYZQHCIIYZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: N-ethyl-1-[3-(2-isoxazolidinyl)propanoyl]-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4930077
• LogD (pH = 7.4): -0.74320674
• Log P: 0.39489254
• Molar Refractivity: 98.6709 cm^3
• Polarizability: 38.703514 Å^3
• Polar Surface Area: 48.91 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: 1.84
• LOG S: 0.55
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6