3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase ID: 576978
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2cnc(NCc3oc(cc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)11-20(26)18-5-4-10-25(14-18)22(27)17-7-9-21(23-12-17)24-13-19-8-6-16(3)28-19/h6-9,12,15,18H,4-5,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: WKYQBYXOXZIWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-1-[1-(6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• Synonyms: 3-methyl-1-{1-[(6-{[(5-methyl-2-furyl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9834328
• LogD (pH = 7.4): 3.0942216
• Log P: 3.0958498
• Molar Refractivity: 110.9889 cm^3
• Polarizability: 41.23371 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.36
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7