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

• ChemBase ID: 542792
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)c2occc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O4/c26-22(20-4-2-12-27-20)25-7-1-3-18(15-25)24-10-8-23(9-11-24)14-17-5-6-19-21(13-17)29-16-28-19/h2,4-6,12-13,18H,1,3,7-11,14-16H2
• InChIKey: BLBQAVZEDVHBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13858
• LogD (pH = 7.4): 1.5569725
• Log P: 2.0105202
• Molar Refractivity: 108.9806 cm^3
• Polarizability: 42.11354 Å^3
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -0.93
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 4