3-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase ID: 777701
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O2/c23-17-22(10-11-24-17)14-4-8-21(9-5-14)16-19-7-3-15(20-16)13-2-1-6-18-12-13/h1-3,6-7,12,14H,4-5,8-11H2
• InChIKey: NMKZYADIGRMORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{1-[4-(pyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1,3-oxazolidin-2-one
• Synonyms: 3-{1-[4-(3-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3283801
• LogD (pH = 7.4): 1.3531108
• Log P: 1.3534353
• Molar Refractivity: 89.0811 cm^3
• Polarizability: 34.908955 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -3.5
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3