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

• ChemBase ID: 646535
• Molecular Formular: C22H26ClNO4
• Molecular Mass: 403.89914
• Monoisotopic Mass: 403.155036
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H26ClNO4/c23-19-13-21-20(27-16-28-21)12-17(19)14-24-9-6-22(15-25,7-10-24)8-11-26-18-4-2-1-3-5-18/h1-5,12-13,25H,6-11,14-16H2
• InChIKey: HAROKHRFDSMPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.9024 cm^3
• Polarizability: 42.92445 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.101775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.661032
• LogD (pH = 7.4): 3.2933836
• Log P: 3.6406236

供应商提供(Chembridge)

• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -3.36