(3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol

• ChemBase ID: 467441
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C23H23N3O3/c27-16-17-3-1-4-18(13-17)22-7-6-19(14-25-22)23(28)26-11-8-20(9-12-26)29-21-5-2-10-24-15-21/h1-7,10,13-15,20,27H,8-9,11-12,16H2
• InChIKey: BRNOMJJHHVXGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol
• IUPAC Traditional name: (3-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol
• Synonyms: [3-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 43.52273 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.906328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6843174
• LogD (pH = 7.4): 1.7528669
• Log P: 1.7538306
• Molar Refractivity: 110.1803 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.9