N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 686216
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)21-9-7-16(8-10-21)20(23)22(17-4-5-17)12-15-3-6-18-19(11-15)25-13-24-18/h3,6,11,14,16-17H,4-5,7-10,12-13H2,1-2H3
• InChIKey: JFTFTMRRYWYOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84495217
• LogD (pH = 7.4): 0.56395936
• Log P: 2.4903438
• Molar Refractivity: 96.7437 cm^3
• Polarizability: 38.005688 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.23
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5