N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 653136
• Molecular Formular: C21H30ClN3O4
• Molecular Mass: 423.9336
• Monoisotopic Mass: 423.19248414
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H30ClN3O4/c1-28-19-7-6-17(14-18(19)22)23-20(26)8-5-16-4-2-10-24(15-16)21(27)9-12-25-11-3-13-29-25/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,23,26)
• InChIKey: OJQWJBGVEJWUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7118188
• LogD (pH = 7.4): 1.7119826
• Log P: 1.7119846
• Molar Refractivity: 113.2626 cm^3
• Polarizability: 43.727135 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.4
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7