4-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 328278
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H21N3O3/c1-12-10-14(11-16(22)20-12)18(24)21-8-5-13(6-9-21)17(23)15-4-2-3-7-19-15/h2-4,7,10-11,13,17,23H,5-6,8-9H2,1H3,(H,20,22)
• InChIKey: DIEIGDPUMSDVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• Synonyms: 4-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}carbonyl)-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1760796
• LogD (pH = 7.4): -0.12747794
• Log P: -0.12671278
• Molar Refractivity: 91.7003 cm^3
• Polarizability: 34.476185 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.87
• LOG S: -0.85
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3