1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 828329
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)CN(c1ccccc1)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-20(16-6-3-2-4-7-16)15-19(24)21-12-9-17(10-13-21)22-11-5-8-18(23)14-22/h2-4,6-7,17-18,23H,5,8-15H2,1H3
• InChIKey: ZJLGKZNIYZXVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: 1'-(N-methyl-N-phenylglycyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2780704
• LogD (pH = 7.4): -0.77552927
• Log P: 1.0019511
• Molar Refractivity: 97.1414 cm^3
• Polarizability: 37.305088 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.06
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4