N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 522552
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1C(C(=O)NC2CC2)CNCC1)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c(C)nccc1c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H24N4O2/c1-14-19(17(9-10-23-14)15-5-3-2-4-6-15)21(27)25-12-11-22-13-18(25)20(26)24-16-7-8-16/h2-6,9-10,16,18,22H,7-8,11-13H2,1H3,(H,24,26)
• InChIKey: HSDQKBVNWKMZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8083113
• LogD (pH = 7.4): 0.70061076
• Log P: 0.86847055
• Molar Refractivity: 103.016 cm^3
• Polarizability: 40.990067 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -3.19
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4