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

• ChemBase ID: 478379
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)c2cnc(N(Cc3occc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccco1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)12-20(26)18-6-4-10-25(14-18)22(27)17-8-9-21(23-13-17)24(3)15-19-7-5-11-28-19/h5,7-9,11,13,16,18H,4,6,10,12,14-15H2,1-3H3
• InChIKey: NVFIQSHOHABIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.919342
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4500885
• LogD (pH = 7.4): 3.5304198
• Log P: 3.5315542
• Molar Refractivity: 110.074 cm^3
• Polarizability: 41.30811 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.46
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7