1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase ID: 470569
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)(O)CO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)12-19(27)18-4-3-9-25(14-18)21(28)17-5-6-20(23-13-17)24-10-7-22(29,15-26)8-11-24/h5-6,13,16,18,26,29H,3-4,7-12,14-15H2,1-2H3
• InChIKey: LYWIUKQSBZDNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• Synonyms: 1-[1-({6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8065605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.21153
• LogD (pH = 7.4): 1.2973402
• Log P: 1.2985607
• Molar Refractivity: 112.9767 cm^3
• Polarizability: 42.750156 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.64
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 6