1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 469293
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N(CCc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C23H30N2O3/c1-24(12-10-18-7-4-3-5-8-18)20-9-6-11-25(16-20)15-19-13-21(26-2)23-22(14-19)27-17-28-23/h3-5,7-8,13-14,20H,6,9-12,15-17H2,1-2H3
• InChIKey: RZKYQWISMXNXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39717576
• LogD (pH = 7.4): 1.6521515
• Log P: 3.8775482
• Molar Refractivity: 111.4287 cm^3
• Polarizability: 43.730026 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.52
• LOG S: -1.85
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 6