N-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase ID: 447586
• Molecular Formular: C26H37N3OS
• Molecular Mass: 439.65648
• Monoisotopic Mass: 439.26573382
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCCSC
• Canonical SMILES: CSCCCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C26H37N3OS/c1-31-21-7-18-27-23-16-19-29(20-17-23)25-14-12-24(13-15-25)28-26(30)11-6-5-10-22-8-3-2-4-9-22/h2-4,8-9,12-15,23,27H,5-7,10-11,16-21H2,1H3,(H,28,30)
• InChIKey: ZUGYBEGQOTVNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC Traditional name: N-[4-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• Synonyms: N-[4-(4-{[3-(methylthio)propyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799846
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9017256
• LogD (pH = 7.4): 2.374161
• Log P: 5.1390405
• Molar Refractivity: 135.8682 cm^3
• Polarizability: 51.856274 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.95
• LOG S: -7.19
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 11