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

• ChemBase ID: 860050
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(=O)c2cnc(NCCCO)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)11-17(24)16-5-3-9-22(13-16)19(25)15-6-7-18(21-12-15)20-8-4-10-23/h6-7,12,14,16,23H,3-5,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: IMQIQJKBVKJKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3530899
• LogD (pH = 7.4): 1.4795293
• Log P: 1.4814265
• Molar Refractivity: 99.9934 cm^3
• Polarizability: 37.319942 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.24
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8