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

• ChemBase ID: 721089
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)NCc2ccccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)NCc1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-25(26-16-20-5-2-1-3-6-20)29-10-4-7-22(18-29)28-13-11-27(12-14-28)17-21-8-9-23-24(15-21)32-19-31-23/h1-3,5-6,8-9,15,22H,4,7,10-14,16-19H2,(H,26,30)
• InChIKey: HWNJYVTUMNCCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.393919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3027474
• LogD (pH = 7.4): 2.059168
• Log P: 2.7107027
• Molar Refractivity: 124.1052 cm^3
• Polarizability: 48.41865 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: 3.79
• LOG S: -3.14
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5