N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase ID: 458978
• Molecular Formular: C21H32ClN3O2
• Molecular Mass: 393.95068
• Monoisotopic Mass: 393.21830496
• SMILES: C(=O)(CCN1OCCC1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C21H32ClN3O2/c1-23(21(26)10-14-25-12-3-15-27-25)16-19-4-2-11-24(17-19)13-9-18-5-7-20(22)8-6-18/h5-8,19H,2-4,9-17H2,1H3
• InChIKey: LKKQAXLJNQELJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2-oxazolidin-2-yl)propanamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-3-(2-isoxazolidinyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0570673
• LogD (pH = 7.4): 0.48467237
• Log P: 2.1932175
• Molar Refractivity: 110.579 cm^3
• Polarizability: 43.230404 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -1.96
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8