3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylpropanamide

• ChemBase ID: 606064
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2cc3c(OCO3)cc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O3/c1-26(25(28)11-9-18-8-10-23-24(13-18)30-17-29-23)21-7-4-12-27(16-21)22-14-19-5-2-3-6-20(19)15-22/h2-3,5-6,8,10,13,21-22H,4,7,9,11-12,14-17H2,1H3
• InChIKey: JUBFOHGVYKUDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.743938
• LogD (pH = 7.4): 2.3622184
• Log P: 3.9162047
• Molar Refractivity: 116.9268 cm^3
• Polarizability: 45.605225 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: 3.92
• LOG S: -3.7
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5