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

• ChemBase ID: 434563
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: c12c(OCO1)ccc(c2)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N2O3/c26-23(11-9-19-8-10-21-22(15-19)28-17-27-21)24-20-7-4-13-25(16-20)14-12-18-5-2-1-3-6-18/h1-3,5-6,8,10,15,20H,4,7,9,11-14,16-17H2,(H,24,26)
• InChIKey: JMINPDTZTQKCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74151784
• LogD (pH = 7.4): 2.4974413
• Log P: 3.592873
• Molar Refractivity: 109.0503 cm^3
• Polarizability: 42.73038 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: 3.74
• LOG S: -3.76
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7