3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 471382
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O5/c1-30-21-6-2-4-20(12-21)15-26-24(28)10-8-18-5-3-11-27(16-18)25(29)14-19-7-9-22-23(13-19)32-17-31-22/h2,4,6-7,9,12-13,18H,3,5,8,10-11,14-17H2,1H3,(H,26,28)
• InChIKey: SDPIXPFWGOIFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6424067
• LogD (pH = 7.4): 2.642407
• Log P: 2.642407
• Molar Refractivity: 120.0238 cm^3
• Polarizability: 46.85423 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -4.2
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7