1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 712715
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)22-10-5-17(6-11-22)14-19(24)23-12-7-20(25,8-13-23)18-4-3-9-21-15-18/h3-4,9,15-17,25H,5-8,10-14H2,1-2H3
• InChIKey: FTGCWLHTHQERKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7748756
• LogD (pH = 7.4): -1.3110155
• Log P: 0.6143031
• Molar Refractivity: 99.7977 cm^3
• Polarizability: 38.942997 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.79
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4