4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 354796
• Molecular Formular: C24H30ClNO2
• Molecular Mass: 399.9535
• Monoisotopic Mass: 399.19650689
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCc1ccc(cc1)Cl)CCc1ccccc1
• InChI: InChI=1S/C24H30ClNO2/c25-22-12-10-21(11-13-22)8-4-9-23(28)26-17-5-15-24(18-26,19-27)16-14-20-6-2-1-3-7-20/h1-3,6-7,10-13,27H,4-5,8-9,14-19H2
• InChIKey: UENRYBYJAXXPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]butan-1-one
• Synonyms: [1-[4-(4-chlorophenyl)butanoyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0800953
• LogD (pH = 7.4): 5.080096
• Log P: 5.080096
• Molar Refractivity: 115.0714 cm^3
• Polarizability: 44.905704 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.17
• LOG S: -6.02
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 8