5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase ID: 321242
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc(cc1O)O)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-22(11-9-15-6-3-2-4-7-15)16-8-5-10-23(14-16)20(26)17-13-21-19(25)12-18(17)24/h2-4,6-7,12-13,16H,5,8-11,14H2,1H3,(H2,21,24,25)
• InChIKey: ZZOHGCIOMIQEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC Traditional name: 5-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridine-2,4-diol
• Synonyms: 5-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.582166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.043508112
• LogD (pH = 7.4): 1.6689186
• Log P: 2.5774624
• Molar Refractivity: 101.6461 cm^3
• Polarizability: 38.525772 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.5
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5