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

• ChemBase ID: 490868
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c21-19(26)7-12-24-10-5-18(6-11-24)25-9-2-4-17(15-25)20(27)23-14-16-3-1-8-22-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2,(H2,21,26)(H,23,27)
• InChIKey: AAKCGXJNSBFIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.144327
• LogD (pH = 7.4): -3.7230055
• Log P: -0.7224187
• Molar Refractivity: 105.4479 cm^3
• Polarizability: 41.064682 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: -0.97
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 7