[5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase ID: 737750
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: N1(Cc2cc(c(OC(C)C)cc2)CO)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O4/c1-16(2)29-21-7-5-17(10-18(21)14-26)12-25-9-3-4-20(13-25)24-19-6-8-22-23(11-19)28-15-27-22/h5-8,10-11,16,20,24,26H,3-4,9,12-15H2,1-2H3
• InChIKey: AIZWLCRYRJNRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC Traditional name: (5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}-2-isopropoxyphenyl)methanol
• Synonyms: (5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-isopropoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4083209
• LogD (pH = 7.4): 2.1803076
• Log P: 3.1263015
• Molar Refractivity: 114.3081 cm^3
• Polarizability: 44.024143 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.59
• LOG S: -3.82
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 6