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

• ChemBase ID: 713817
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C20H28N4O3/c1-15(25)20(27)23-10-6-18(7-11-23)24-9-3-5-17(14-24)19(26)22-13-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-14H2,1H3,(H,22,26)
• InChIKey: UKCMBRXQKPNMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.294252
• LogD (pH = 7.4): -1.5713173
• Log P: -0.11435816
• Molar Refractivity: 102.4589 cm^3
• Polarizability: 39.625694 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.22
• LOG S: -0.88
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5