N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 518309
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-15(2)14-20-18(24)16-5-4-6-17(13-16)21-19(25)23-9-7-22(8-10-23)11-12-26-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: KSLACQGUENGEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• Synonyms: N-{3-[(isobutylamino)carbonyl]phenyl}-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.042121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64021873
• LogD (pH = 7.4): 2.0932014
• Log P: 2.282871
• Molar Refractivity: 110.2864 cm^3
• Polarizability: 41.449917 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.72
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7