4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-chloro-6-methoxyphenol

• ChemBase ID: 456572
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: c1(c(cc(cc1OC)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)Nc2ccc3c(c2)OCO3)cc(c1O)Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-25-19-8-13(7-16(21)20(19)24)10-23-6-2-3-15(11-23)22-14-4-5-17-18(9-14)27-12-26-17/h4-5,7-9,15,22,24H,2-3,6,10-12H2,1H3
• InChIKey: OMVJGRSNCXJVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-chloro-6-methoxyphenol
• IUPAC Traditional name: 4-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}-2-chloro-6-methoxyphenol
• Synonyms: 4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-chloro-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.521882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4755286
• LogD (pH = 7.4): 3.0574927
• Log P: 3.187678
• Molar Refractivity: 105.1105 cm^3
• Polarizability: 40.405865 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.66
• LOG S: -3.44
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 4