3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide

• ChemBase ID: 502035
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)NCCC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H32N4O3/c1-2-7-22-21(26)25-8-3-4-18(15-25)24-11-9-23(10-12-24)14-17-5-6-19-20(13-17)28-16-27-19/h5-6,13,18H,2-4,7-12,14-16H2,1H3,(H,22,26)
• InChIKey: FDAXUMXODHNYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpiperidine-1-carboxamide
• Synonyms: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-propyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.682257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54239553
• LogD (pH = 7.4): 1.2140253
• Log P: 1.8655599
• Molar Refractivity: 108.7652 cm^3
• Polarizability: 42.51399 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -2.15
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3