2-({4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase ID: 521861
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-13-14-25-17-5-3-15(4-6-17)18(23)21-11-7-16(8-12-21)19(24)20-9-1-2-10-20/h3-6,16,22H,1-2,7-14H2
• InChIKey: HTEVDEFCTOGLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl}sulfanyl)ethanol
• Synonyms: 2-[(4-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}phenyl)thio]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.068985
• LogD (pH = 7.4): 1.0689856
• Log P: 1.0689856
• Molar Refractivity: 101.7227 cm^3
• Polarizability: 38.684284 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.63
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5