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

• ChemBase ID: 532170
• Molecular Formular: C21H38N4O3
• Molecular Mass: 394.55142
• Monoisotopic Mass: 394.2943911
• SMILES: N1(C(=O)CCN2OCCC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H38N4O3/c1-2-23-11-3-5-19(23)17-22-20(26)7-6-18-8-13-24(14-9-18)21(27)10-15-25-12-4-16-28-25/h18-19H,2-17H2,1H3,(H,22,26)
• InChIKey: YPLGSOXBAIQTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.962844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.102684
• LogD (pH = 7.4): -1.4425951
• Log P: 0.011106109
• Molar Refractivity: 110.4921 cm^3
• Polarizability: 43.3915 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -0.98
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8