N-(2-benzylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 490245
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1c(Cc2ccccc2)cccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-26-16-15-23-11-13-24(14-12-23)21(25)22-20-10-6-5-9-19(20)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,22,25)
• InChIKey: YFKLLQSIWJNCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-benzylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• Synonyms: N-(2-benzylphenyl)-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3978143
• LogD (pH = 7.4): 3.8605907
• Log P: 4.0560455
• Molar Refractivity: 112.3043 cm^3
• Polarizability: 42.625084 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.65
• LOG S: -5.01
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6