(1R,2S)-N-(prop-2-en-1-yl)-2-(4-propylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase ID: 588010
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: C(=O)(N1CCN(CC1)CCC)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)NCC=C
• InChI: InChI=1S/C18H31N3O2/c1-3-9-19-17(22)15-7-5-6-8-16(15)18(23)21-13-11-20(10-4-2)12-14-21/h3,15-16H,1,4-14H2,2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: XMYBNEVTYWGGFT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-(prop-2-en-1-yl)-2-(4-propylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-(prop-2-en-1-yl)-2-(4-propylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-allyl-2-[(4-propylpiperazin-1-yl)carbonyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36626855
• LogD (pH = 7.4): 1.2721717
• Log P: 1.6277437
• Molar Refractivity: 92.9057 cm^3
• Polarizability: 36.125843 Å^3
• Polar Surface Area: 52.65 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: 2.85
• LOG S: -3.98
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6