1-[2-(dimethylamino)ethyl]-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 476599
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CC)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-22-10-7-20-18(22)15-5-8-23(9-6-15)19(26)16-13-17(25)24(14-16)12-11-21(2)3/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3
• InChIKey: VVSBYEBATPAQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-4-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-4-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-4-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.0006285
• LogD (pH = 7.4): -1.5936089
• Log P: -0.46344632
• Molar Refractivity: 101.7122 cm^3
• Polarizability: 39.02467 Å^3
• Polar Surface Area: 61.68 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: -0.22
• LOG S: -2.96
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6