1-[2-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 699547
• Molecular Formular: C16H28N6OS
• Molecular Mass: 352.49812
• Monoisotopic Mass: 352.20453055
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6OS/c1-24-13-14-3-2-6-21(11-14)16(23)15-12-22(19-18-15)10-9-20-7-4-17-5-8-20/h12,14,17H,2-11,13H2,1H3
• InChIKey: SSBBUSJVGMQSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-{2-[4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5012112
• LogD (pH = 7.4): -1.1788002
• Log P: 0.6453846
• Molar Refractivity: 109.7158 cm^3
• Polarizability: 37.63514 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6