1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 640892
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1cnccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H29N3O2/c1-17(2,3)13-21-10-6-8-18(23,16(21)22)14-20(4)12-15-7-5-9-19-11-15/h5,7,9,11,23H,6,8,10,12-14H2,1-4H3
• InChIKey: QTEDUQCSJVXKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(pyridin-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[methyl(3-pyridinylmethyl)amino]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2518597
• LogD (pH = 7.4): 0.52158856
• Log P: 1.4412767
• Molar Refractivity: 91.8296 cm^3
• Polarizability: 35.990765 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -1.16
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6