1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase ID: 392485
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)c2cocc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1cocc1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O4/c26-22(18-5-11-27-15-18)25-6-1-2-19(14-25)24-9-7-23(8-10-24)13-17-3-4-20-21(12-17)29-16-28-20/h3-5,11-12,15,19H,1-2,6-10,13-14,16H2
• InChIKey: QFRKXFVSPSEZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(3-furoyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5991975
• Log P: 2.090519
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11257552
• Molar Refractivity: 109.1031 cm^3
• Polarizability: 42.110138 Å^3
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -1.11
• H Acceptors: 6
• H Donor: 0
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 4