1-(cyclohexylmethyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 320515
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OC)CCC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O4/c1-31-21-13-8-14-26(18-21)22(28)15-25(20-11-6-3-7-12-20)16-23(29)27(24(25)30)17-19-9-4-2-5-10-19/h3,6-7,11-12,19,21H,2,4-5,8-10,13-18H2,1H3
• InChIKey: OJJRNBYTBUERCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• Synonyms: 1-(cyclohexylmethyl)-3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-3-phenyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.605452
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7606177
• LogD (pH = 7.4): 2.7606177
• Log P: 2.7606177
• Molar Refractivity: 118.2303 cm^3
• Polarizability: 46.318287 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -4.65
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5