1-{3-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 620019
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C22H32N2O3/c25-18-22(12-4-9-19-7-2-1-3-8-19)13-6-15-24(17-22)21(27)11-16-23-14-5-10-20(23)26/h1-3,7-8,25H,4-6,9-18H2
• InChIKey: AYMCPIMBVRNQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7795506
• LogD (pH = 7.4): 1.7795509
• Log P: 1.7795509
• Molar Refractivity: 106.2386 cm^3
• Polarizability: 41.296272 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -2.94
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 8