1-benzyl-4-[3-(methylsulfanyl)propyl]-1,4-diazepan-6-ol

• ChemBase ID: 398571
• Molecular Formular: C16H26N2OS
• Molecular Mass: 294.45544
• Monoisotopic Mass: 294.17658446
• SMILES: N1(CC(CN(CC1)CCCSC)O)Cc1ccccc1
• Canonical SMILES: CSCCCN1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C16H26N2OS/c1-20-11-5-8-17-9-10-18(14-16(19)13-17)12-15-6-3-2-4-7-15/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: FMIUBDJFHMPITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[3-(methylsulfanyl)propyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[3-(methylsulfanyl)propyl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[3-(methylthio)propyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5156975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3325942
• LogD (pH = 7.4): 0.24309558
• Log P: 2.1396635
• Molar Refractivity: 88.4506 cm^3
• Polarizability: 34.765106 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.05
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6