1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-ol

• ChemBase ID: 464270
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C23H27N3O4/c27-18-6-4-12-26(16-18)23(29)20-7-1-2-8-21(20)30-19-9-13-25(14-10-19)22(28)17-5-3-11-24-15-17/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12-14,16H2
• InChIKey: FLLXMVYNEWUHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-ol
• Synonyms: 1-(2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7742863
• LogD (pH = 7.4): 0.77916926
• Log P: 0.77923197
• Molar Refractivity: 113.1324 cm^3
• Polarizability: 42.968483 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -4.47
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4