1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 525446
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1c(C)ncc2c1CCNC2)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-15-19(18-6-8-22-10-17(18)11-24-15)12-23-14-21(27)7-3-9-25(20(21)26)13-16-4-2-5-16/h11,16,22-23,27H,2-10,12-14H2,1H3
• InChIKey: GKTCRVFGBQZUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451839
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.340225
• LogD (pH = 7.4): -2.134013
• Log P: 0.39067817
• Molar Refractivity: 106.0847 cm^3
• Polarizability: 41.42588 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -2.14
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 6