6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 375056
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-17-6-3-4-8-21(17)26-14-12-25(13-15-26)19-7-5-11-27(16-19)23(29)20-10-9-18(2)24-22(20)28/h3-4,6,8-10,19H,5,7,11-16H2,1-2H3,(H,24,28)
• InChIKey: FYTLWLQYMOOOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 6-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 6-methyl-3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9473671
• LogD (pH = 7.4): 3.549857
• Log P: 3.8616984
• Molar Refractivity: 116.4789 cm^3
• Polarizability: 43.780495 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.96
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3