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

• ChemBase ID: 689974
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C1(C(=O)N(CCO)CC)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)CC
• InChI: InChI=1S/C21H34N4O2/c1-2-24(13-14-26)21(27)19-6-4-10-25(17-19)20-7-11-23(12-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20,26H,2,4,6-8,10-14,16-17H2,1H3
• InChIKey: ABYDETPMLUIKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.341361
• LogD (pH = 7.4): -2.4147031
• Log P: 0.25990984
• Molar Refractivity: 108.7793 cm^3
• Polarizability: 42.314384 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.18
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 7