4-{5-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 501885
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23NO6/c1-23(2,27)10-9-17-6-8-19(30-17)22(26)24-11-3-4-16(13-24)21(25)15-5-7-18-20(12-15)29-14-28-18/h5-8,12,16,27H,3-4,11,13-14H2,1-2H3
• InChIKey: KGQIWPKDMKUXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]furan-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 1,3-benzodioxol-5-yl{1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2616224
• LogD (pH = 7.4): 2.2616222
• Log P: 2.2616227
• Molar Refractivity: 106.5149 cm^3
• Polarizability: 41.251415 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -5.29
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5