1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase ID: 569780
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N3O4/c1-3-19-20(8-6-16(2)24-19)30-15-23(27)26-10-4-5-18(14-26)25-17-7-9-21-22(13-17)29-12-11-28-21/h6-9,13,18,25H,3-5,10-12,14-15H2,1-2H3
• InChIKey: NQABQRZZKIQBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.569157
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1550107
• LogD (pH = 7.4): 1.9129063
• Log P: 1.9327672
• Molar Refractivity: 114.3258 cm^3
• Polarizability: 43.903957 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.13
• LOG S: -5.11
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5