2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-ethylacetamide

• ChemBase ID: 589623
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCC)CN1CC(CCC1)C
• Canonical SMILES: CCNC(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H30N2O4/c1-3-25-24(27)15-28-21-8-6-18(19-7-9-22-23(12-19)30-16-29-22)11-20(21)14-26-10-4-5-17(2)13-26/h6-9,11-12,17H,3-5,10,13-16H2,1-2H3,(H,25,27)
• InChIKey: BSVSVQFTYQSGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-ethylacetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31921804
• LogD (pH = 7.4): 1.9352075
• Log P: 3.494294
• Molar Refractivity: 116.1327 cm^3
• Polarizability: 46.671936 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -3.73
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6