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

• ChemBase ID: 597456
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCOc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO4/c25-19-23(14-17-28-21-10-5-2-6-11-21)13-7-15-24(18-23)22(26)12-16-27-20-8-3-1-4-9-20/h1-6,8-11,25H,7,12-19H2
• InChIKey: IJQRRGUXWWYART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenoxypropan-1-one
• Synonyms: [3-(2-phenoxyethyl)-1-(3-phenoxypropanoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8255904
• LogD (pH = 7.4): 2.8255904
• Log P: 2.8255904
• Molar Refractivity: 108.4968 cm^3
• Polarizability: 42.632694 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.11
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9