3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol

• ChemBase ID: 433251
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O3/c1-18-7-8-20(23(30)25-18)24(31)28-12-10-21(22(29)17-28)27-15-13-26(14-16-27)11-9-19-5-3-2-4-6-19/h2-8,21-22,29H,9-17H2,1H3,(H,25,30)/t21-,22-/m1/s1
• InChIKey: WQDDBKUCXNVWEC-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol
• IUPAC Traditional name: 3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol
• Synonyms: 3-({(3R*,4R*)-3-hydroxy-4-[4-(2-phenylethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-6-methyl-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187909
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5016044
• LogD (pH = 7.4): 1.2596447
• Log P: 2.1934087
• Molar Refractivity: 121.6247 cm^3
• Polarizability: 46.6296 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -3.27
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5