1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 777298
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-16-20(26)23-13-9-19(10-14-23)24-12-4-7-18(15-24)21(27)22-11-8-17-5-2-1-3-6-17/h1-3,5-6,18-19,25H,4,7-16H2,(H,22,27)
• InChIKey: AQVFOPFKQYECNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-glycoloyl-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.103478
• LogD (pH = 7.4): -1.8303655
• Log P: 0.28550777
• Molar Refractivity: 105.727 cm^3
• Polarizability: 41.058846 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.75
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6