{3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 366115
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CO)Cc2cccc(c2)Cl)cc2c1OCO2
• InChI: InChI=1S/C22H26ClNO4/c1-26-19-9-17(10-20-21(19)28-15-27-20)12-24-7-3-6-22(13-24,14-25)11-16-4-2-5-18(23)8-16/h2,4-5,8-10,25H,3,6-7,11-15H2,1H3
• InChIKey: ZAGAYOJZYQAPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3679409
• LogD (pH = 7.4): 3.1361804
• Log P: 3.8751907
• Molar Refractivity: 109.118 cm^3
• Polarizability: 42.84508 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -3.09
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5