1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 698718
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H31N3O3/c25-20(17-3-2-10-24(16-17)19-5-13-27-14-6-19)23-11-7-21(26,8-12-23)18-4-1-9-22-15-18/h1,4,9,15,17,19,26H,2-3,5-8,10-14,16H2
• InChIKey: STEOSFOTYAPDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[1-(oxan-4-yl)piperidine-3-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 4-(3-pyridinyl)-1-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7333984
• LogD (pH = 7.4): -2.6800249
• Log P: -0.23058783
• Molar Refractivity: 104.3767 cm^3
• Polarizability: 40.75439 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.62
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3