N-(2H-1,3-benzodioxol-5-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

• ChemBase ID: 398643
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c26-22(23-18-6-8-20-21(14-18)28-15-27-20)25-11-9-24(10-12-25)19-7-5-16-3-1-2-4-17(16)13-19/h1-4,6,8,14,19H,5,7,9-13,15H2,(H,23,26)
• InChIKey: KVUJAFYOMLJHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4702015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1053317
• LogD (pH = 7.4): 2.8288062
• Log P: 3.3524745
• Molar Refractivity: 108.1565 cm^3
• Polarizability: 41.205547 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -5.01
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2