N-(2H-1,3-benzodioxol-5-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 717204
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c1-25-14-17-10-16(5-7-20(17)26-2)12-24-9-3-4-19(13-24)23-18-6-8-21-22(11-18)28-15-27-21/h5-8,10-11,19,23H,3-4,9,12-15H2,1-2H3
• InChIKey: HEESPRNRVVVHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27468902
• LogD (pH = 7.4): 2.0464673
• Log P: 2.996045
• Molar Refractivity: 109.8919 cm^3
• Polarizability: 42.25585 Å^3
• Polar Surface Area: 52.19 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: 3.57
• LOG S: -3.42
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 5