1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 590509
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncccc1C)CC1CCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-5-3-9-20-16(14)11-19-13-18(23)8-4-10-21(17(18)22)12-15-6-2-7-15/h3,5,9,15,19,23H,2,4,6-8,10-13H2,1H3
• InChIKey: SMSREVKZMSVTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-({[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85604274
• LogD (pH = 7.4): 0.81679076
• Log P: 1.2559639
• Molar Refractivity: 89.4546 cm^3
• Polarizability: 35.187336 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.12
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6