1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase ID: 580811
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C#Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H25NO3/c25-19-23(15-17-27-21-10-5-2-6-11-21)14-7-16-24(18-23)22(26)13-12-20-8-3-1-4-9-20/h1-6,8-11,25H,7,14-19H2
• InChIKey: BVIQQAPXMDFJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• Synonyms: [3-(2-phenoxyethyl)-1-(3-phenyl-2-propynoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4472237
• LogD (pH = 7.4): 3.4472237
• Log P: 3.4472237
• Molar Refractivity: 103.6399 cm^3
• Polarizability: 40.850784 Å^3
• Polar Surface Area: 49.77 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: 2.86
• LOG S: -5.52
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7