1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase ID: 506265
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(=O)c2cnc(NCCO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)10-16(23)15-4-3-8-21(12-15)18(24)14-5-6-17(20-11-14)19-7-9-22/h5-6,11,13,15,22H,3-4,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: LZKQXSHYEKVFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC Traditional name: 1-(1-{6-[(2-hydroxyethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• Synonyms: 1-[1-({6-[(2-hydroxyethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2985208
• LogD (pH = 7.4): 1.4196619
• Log P: 1.4214667
• Molar Refractivity: 95.128 cm^3
• Polarizability: 35.48304 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.35
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7