1-[2-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase ID: 410504
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C16H24N4O2S/c1-23-14-7-3-2-6-13(14)19-16(22)18-8-10-20-9-4-5-12(11-20)15(17)21/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,17,21)(H2,18,19,22)
• InChIKey: PTMJGDZVNRAFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({[2-(methylsulfanyl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• Synonyms: 1-{2-[({[2-(methylthio)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588356
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5859542
• LogD (pH = 7.4): 0.18289006
• Log P: 1.1700239
• Molar Refractivity: 95.3225 cm^3
• Polarizability: 36.134937 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.87
• LOG S: -2.4
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6