N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 672420
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(n(ccn1)C)SCCNC(=O)CC1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCSc1nccn1C
• InChI: InChI=1S/C21H29N5O2S/c1-25-13-9-24-21(25)29-15-11-22-19(27)16-18-20(28)23-10-14-26(18)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,13,18H,5,8,10-12,14-16H2,1H3,(H,22,27)(H,23,28)
• InChIKey: KNTSHXAWFXLSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09091633
• LogD (pH = 7.4): 1.5012
• Log P: 1.6744587
• Molar Refractivity: 116.4153 cm^3
• Polarizability: 44.96435 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -3.37
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10