(1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase ID: 632679
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-2-3-10-23-20(26)18-6-4-5-7-19(18)21(27)25-15-13-24(14-16-25)17-8-11-22-12-9-17/h8-9,11-12,18-19H,2-7,10,13-16H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: BBTFYPJEQACPDQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-butyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-butyl-2-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.783013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0315788
• LogD (pH = 7.4): 1.1798881
• Log P: 2.0145104
• Molar Refractivity: 106.6856 cm^3
• Polarizability: 40.99207 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.36
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6