1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase ID: 518333
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-3-5-18(6-4-17)15-22(2)16-21(26)24-11-7-19(8-12-24)23-13-9-20(25)10-14-23/h3-6,19-20,25H,7-16H2,1-2H3
• InChIKey: FAFBFXZKAHHVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.253799
• LogD (pH = 7.4): -1.0922343
• Log P: 0.8913225
• Molar Refractivity: 106.5175 cm^3
• Polarizability: 41.298447 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.54
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5