1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 491082
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(c(nc(cc1)c1ccccc1)N(C)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-26(2)23-21(8-9-22(25-23)18-6-4-3-5-7-18)24(30)28-14-10-19(11-15-28)27-16-12-20(29)13-17-27/h3-9,19-20,29H,10-17H2,1-2H3
• InChIKey: PBOUZKCMFGICOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[2-(dimethylamino)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-{[2-(dimethylamino)-6-phenyl-3-pyridinyl]carbonyl}-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1360404
• LogD (pH = 7.4): 0.49183998
• Log P: 2.1340086
• Molar Refractivity: 121.4546 cm^3
• Polarizability: 47.152775 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -4.35
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3