3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase ID: 794236
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1(C(CC(=O)NCCN2CCCC2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C22H26N2O3/c25-22(23-10-13-24-11-4-5-12-24)15-19(17-6-2-1-3-7-17)18-8-9-20-21(14-18)27-16-26-20/h1-3,6-9,14,19H,4-5,10-13,15-16H2,(H,23,25)
• InChIKey: OLMTXHLAGQTKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1-pyrrolidinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.537068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.016066296
• LogD (pH = 7.4): 1.7556186
• Log P: 2.9407947
• Molar Refractivity: 104.6561 cm^3
• Polarizability: 40.962257 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7