N-cyclopropyl-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 492141
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)NC2CC2)cc2c1OCO2
• InChI: InChI=1S/C20H28N2O4/c1-24-17-9-15(10-18-20(17)26-13-25-18)12-22-8-2-3-14(11-22)4-7-19(23)21-16-5-6-16/h9-10,14,16H,2-8,11-13H2,1H3,(H,21,23)
• InChIKey: GVIBWUANZDREDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47108206
• LogD (pH = 7.4): 1.2980608
• Log P: 2.0467372
• Molar Refractivity: 98.2419 cm^3
• Polarizability: 38.69478 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -2.48
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6