3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 693406
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H25N5O2/c1-13-11-19-5-4-15(13)20-7-9-21(10-8-20)16(23)14-3-2-6-22(12-14)17(18)24/h4-5,11,14H,2-3,6-10,12H2,1H3,(H2,18,24)
• InChIKey: ZNCWAJBYWONPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9975099
• LogD (pH = 7.4): -0.93590045
• Log P: -0.013065358
• Molar Refractivity: 92.2124 cm^3
• Polarizability: 34.71158 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.79
• LOG S: -2.25
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2