4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase ID: 404495
• Molecular Formular: C22H29ClN2O
• Molecular Mass: 372.93146
• Monoisotopic Mass: 372.19684124
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(Cc2ccc(cc2)O)C)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)O)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-24(16-19-4-8-22(26)9-5-19)17-20-11-14-25(15-12-20)13-10-18-2-6-21(23)7-3-18/h2-9,20,26H,10-17H2,1H3
• InChIKey: IEBUKJGENRXNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC Traditional name: 4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenol
• Synonyms: 4-{[({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.251542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8114864
• LogD (pH = 7.4): 0.9748585
• Log P: 3.7853246
• Molar Refractivity: 111.0231 cm^3
• Polarizability: 43.061058 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -3.83
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7