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

• ChemBase ID: 690853
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)Nc2ccc3c(c2)OCO3)c(cc1O)Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-25-19-7-13(16(21)9-17(19)24)10-23-6-2-3-15(11-23)22-14-4-5-18-20(8-14)27-12-26-18/h4-5,7-9,15,22,24H,2-3,6,10-12H2,1H3
• InChIKey: RRJFZHJVYOPELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.17537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5134194
• LogD (pH = 7.4): 3.1058905
• Log P: 3.2921133
• Molar Refractivity: 105.1105 cm^3
• Polarizability: 40.3842 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: 3.99
• LOG S: -3.28
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 4