5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 318871
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: c1(C(=O)N2CCC(C3CN(CC(C)(C)C)CC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-11-19(25)18(12-22-15)20(26)24-9-6-16(7-10-24)17-5-8-23(13-17)14-21(2,3)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H,22,25)
• InChIKey: JTVPZNBTBQCOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1H-pyridin-4-one
• Synonyms: 5-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.126448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3809265
• LogD (pH = 7.4): -0.40875918
• Log P: 2.0712428
• Molar Refractivity: 106.9548 cm^3
• Polarizability: 40.680706 Å^3
• Polar Surface Area: 52.65 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: 0.74
• LOG S: -4.09
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4