1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 369990
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)c2cc(ncc2)OC)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O3/c1-26-16-10-13(5-7-21-16)18(25)23-9-8-19-12-15(23)17(24)22-11-14-4-2-3-6-20-14/h2-7,10,15,19H,8-9,11-12H2,1H3,(H,22,24)
• InChIKey: HWQUPRXIJFYFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(2-methoxypyridine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-(2-methoxyisonicotinoyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.978613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9404924
• LogD (pH = 7.4): -0.5172171
• Log P: -0.35063064
• Molar Refractivity: 94.7873 cm^3
• Polarizability: 36.567257 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -1.07
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5