5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase ID: 842525
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: N1(CC(Cc2cc3c(OCO3)cc2)(CCC1)C)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27NO4/c1-22(12-16-4-7-20-21(11-16)27-15-26-20)8-3-9-23(14-22)13-17-5-6-19(25-2)18(24)10-17/h4-7,10-11,24H,3,8-9,12-15H2,1-2H3
• InChIKey: RKSSYNQCORCKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-methoxyphenol
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4251252
• LogD (pH = 7.4): 3.1812625
• Log P: 4.0654535
• Molar Refractivity: 104.5194 cm^3
• Polarizability: 40.95678 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -5.24
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5