1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one

• ChemBase ID: 786783
• Molecular Formular: C32H34ClN3O3S
• Molecular Mass: 576.14866
• Monoisotopic Mass: 575.20094064
• SMILES: N1(C(=O)COc2c(CN(C(c3nccs3)C)C)cc(cc2)c2ccccc2)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C32H34ClN3O3S/c1-23(31-34-16-19-40-31)35(2)21-26-20-25(24-6-4-3-5-7-24)8-13-29(26)39-22-30(37)36-17-14-32(38,15-18-36)27-9-11-28(33)12-10-27/h3-13,16,19-20,23,38H,14-15,17-18,21-22H2,1-2H3
• InChIKey: RVYYEGAXVJFCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethanone
• Synonyms: 4-(4-chlorophenyl)-1-({[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-biphenylyl]oxy}acetyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0526586
• LogD (pH = 7.4): 5.0634284
• Log P: 5.118132
• Molar Refractivity: 160.5735 cm^3
• Polarizability: 63.642666 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -7.0
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 9