3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol

• ChemBase ID: 848541
• Molecular Formular: C22H29ClN2O
• Molecular Mass: 372.93146
• Monoisotopic Mass: 372.19684124
• SMILES: N1(CC(CN(Cc2cc(O)ccc2)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccc(c1)O)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O/c1-24(15-19-4-2-6-22(26)14-19)16-20-5-3-12-25(17-20)13-11-18-7-9-21(23)10-8-18/h2,4,6-10,14,20,26H,3,5,11-13,15-17H2,1H3
• InChIKey: MEFQWDWGYSLLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenol
• Synonyms: 3-{[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.160869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5871325
• LogD (pH = 7.4): 2.1052694
• Log P: 3.8578846
• Molar Refractivity: 110.9243 cm^3
• Polarizability: 43.061092 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: -3.97
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7