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

• ChemBase ID: 463339
• Molecular Formular: C22H36N4O3
• Molecular Mass: 404.54624
• Monoisotopic Mass: 404.27874103
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(CO)CO
• InChI: InChI=1S/C22H36N4O3/c1-2-22(16-27,17-28)24-21(29)19-6-4-10-26(15-19)20-7-11-25(12-8-20)14-18-5-3-9-23-13-18/h3,5,9,13,19-20,27-28H,2,4,6-8,10-12,14-17H2,1H3,(H,24,29)
• InChIKey: IYLGZPQEUCOFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3034935
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7349434
• LogD (pH = 7.4): -2.7280416
• Log P: -0.14781006
• Molar Refractivity: 114.2587 cm^3
• Polarizability: 44.778244 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.3
• LOG S: -2.42
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 8