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

• ChemBase ID: 833662
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c24-14-18(25)22-9-5-17(6-10-22)23-8-2-4-16(13-23)19(26)21-12-15-3-1-7-20-11-15/h1,3,7,11,16-17,24H,2,4-6,8-10,12-14H2,(H,21,26)
• InChIKey: BCEYJCFMPZLSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6710725
• LogD (pH = 7.4): -3.3215027
• Log P: -1.2208259
• Molar Refractivity: 98.8151 cm^3
• Polarizability: 38.33257 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -1.07
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 5