4-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 321569
• Molecular Formular: C25H30ClNO2
• Molecular Mass: 411.9642
• Monoisotopic Mass: 411.19650689
• SMILES: C(#Cc1ccc(CN2CCC(Cc3ccc(Cl)cc3)(CC2)CO)cc1)C(O)(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClNO2/c1-24(2,29)12-11-20-3-5-22(6-4-20)18-27-15-13-25(19-28,14-16-27)17-21-7-9-23(26)10-8-21/h3-10,28-29H,13-19H2,1-2H3
• InChIKey: COHMHNVOHYJYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[4-({4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-{[4-(4-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5679457
• LogD (pH = 7.4): 3.2421136
• Log P: 4.657367
• Molar Refractivity: 118.5467 cm^3
• Polarizability: 46.574844 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.87
• LOG S: -5.69
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7