{4-[(4-chlorophenyl)methyl]-1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}methanol

• ChemBase ID: 576308
• Molecular Formular: C23H28ClNO3
• Molecular Mass: 401.92632
• Monoisotopic Mass: 401.17577144
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)c1ccc(OC(C)C)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)OC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClNO3/c1-17(2)28-21-9-5-19(6-10-21)22(27)25-13-11-23(16-26,12-14-25)15-18-3-7-20(24)8-4-18/h3-10,17,26H,11-16H2,1-2H3
• InChIKey: NWYPHLKFQIDLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methyl]-1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-chlorophenyl)methyl]-1-(4-isopropoxybenzoyl)piperidin-4-yl}methanol
• Synonyms: [4-(4-chlorobenzyl)-1-(4-isopropoxybenzoyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2260284
• LogD (pH = 7.4): 4.2260284
• Log P: 4.2260284
• Molar Refractivity: 113.0016 cm^3
• Polarizability: 43.518204 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.56
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5