1-(4-methylphenyl)-4-{[1-(propan-2-yl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 846236
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)21-10-8-16(9-11-21)20-17-12-19(23)22(13-17)18-6-4-15(3)5-7-18/h4-7,14,16-17,20H,8-13H2,1-3H3
• InChIKey: DMBPZIDHYQRMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-{[1-(propan-2-yl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1-isopropylpiperidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
• Synonyms: 4-[(1-isopropylpiperidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.948353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1107895
• LogD (pH = 7.4): -0.57032233
• Log P: 2.0223382
• Molar Refractivity: 94.2315 cm^3
• Polarizability: 36.995987 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.31
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4