2-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase ID: 483995
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(c1ncccc1O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ncccc1O)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22(14-11-16-7-3-2-4-8-16)17-9-6-13-23(15-17)20(25)19-18(24)10-5-12-21-19/h2-5,7-8,10,12,17,24H,6,9,11,13-15H2,1H3
• InChIKey: DCAZEMDSMOZSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC Traditional name: 2-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-3-ol
• Synonyms: 2-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.507123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.574685
• LogD (pH = 7.4): 2.1503778
• Log P: 2.3633857
• Molar Refractivity: 98.9797 cm^3
• Polarizability: 37.922783 Å^3
• Polar Surface Area: 56.67 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: 2.49
• LOG S: -3.8
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5