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

• ChemBase ID: 591861
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c1(C(CC(=O)NCCN2CCCCC2)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C23H28N2O3/c26-23(24-11-14-25-12-5-2-6-13-25)16-20(18-7-3-1-4-8-18)19-9-10-21-22(15-19)28-17-27-21/h1,3-4,7-10,15,20H,2,5-6,11-14,16-17H2,(H,24,26)
• InChIKey: LPJYPCXPJWGJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.581258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56260055
• LogD (pH = 7.4): 2.3233092
• Log P: 3.3853633
• Molar Refractivity: 109.2571 cm^3
• Polarizability: 42.80511 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: 3.84
• LOG S: -3.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7