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

• ChemBase ID: 544558
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(Cc1occc1)C)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1OCC(=O)N(Cc1ccco1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N2O5/c1-20-5-3-11-30(15-20)16-23-13-21(22-8-10-26-27(14-22)35-19-34-26)7-9-25(23)33-18-28(31)29(2)17-24-6-4-12-32-24/h4,6-10,12-14,20H,3,5,11,15-19H2,1-2H3
• InChIKey: CQIGFPWGNLYHHF-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-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-(furan-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-(2-furylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.554852
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.97080857
• LogD (pH = 7.4): 2.5868
• Log P: 4.1458817
• Molar Refractivity: 133.2843 cm^3
• Polarizability: 53.12211 Å^3
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.14
• LOG S: -3.8
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 8