N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide

• ChemBase ID: 722744
• Molecular Formular: C25H35N3OS
• Molecular Mass: 425.6299
• Monoisotopic Mass: 425.25008376
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCSC
• Canonical SMILES: CSCCNC1CCN(CC1)c1ccc(cc1)NC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C25H35N3OS/c1-30-20-17-26-22-15-18-28(19-16-22)24-13-11-23(12-14-24)27-25(29)10-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,22,26H,5-6,9-10,15-20H2,1H3,(H,27,29)
• InChIKey: KGHGIUQUZJQJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• IUPAC Traditional name: N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-5-phenylpentanamide
• Synonyms: N-[4-(4-{[2-(methylthio)ethyl]amino}-1-piperidinyl)phenyl]-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6983516
• LogD (pH = 7.4): 2.4098253
• Log P: 4.923173
• Molar Refractivity: 131.1568 cm^3
• Polarizability: 50.011204 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.59
• LOG S: -6.77
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 10