3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 629972
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: c1(C(=O)N2CC(N3CCC(CC3)CO)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)18-6-5-17(19(25)21-18)20(26)23-9-3-4-16(12-23)22-10-7-15(13-24)8-11-22/h5-6,14-16,24H,3-4,7-13H2,1-2H3,(H,21,25)
• InChIKey: TYAGPJQOKZJOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]carbonyl}-6-isopropyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4596655
• LogD (pH = 7.4): -0.7686327
• Log P: 0.5032806
• Molar Refractivity: 104.3225 cm^3
• Polarizability: 39.46532 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.39
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4