1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 650378
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C19H30N4O2/c1-21(14-16-2-8-20-9-3-16)15-19(25)23-10-4-17(5-11-23)22-12-6-18(24)7-13-22/h2-3,8-9,17-18,24H,4-7,10-15H2,1H3
• InChIKey: WJOBBIAPIFCGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 1'-[N-methyl-N-(4-pyridinylmethyl)glycyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.4452972
• LogD (pH = 7.4): -2.6228006
• Log P: -0.8397713
• Molar Refractivity: 99.3194 cm^3
• Polarizability: 38.630955 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -1.79
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 5