N-[3-(phenylsulfanyl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 349466
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(C(C(=O)NCCCSc2ccccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCSc1ccccc1
• InChI: InChI=1S/C20H25N3OS/c24-20(22-12-7-15-25-18-9-2-1-3-10-18)19(23-13-4-5-14-23)17-8-6-11-21-16-17/h1-3,6,8-11,16,19H,4-5,7,12-15H2,(H,22,24)
• InChIKey: UWBXOCRWDXZSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylsulfanyl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(phenylsulfanyl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(phenylthio)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.250833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79793143
• LogD (pH = 7.4): 2.3420835
• Log P: 2.5955606
• Molar Refractivity: 104.2961 cm^3
• Polarizability: 40.65439 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -2.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8