4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase ID: 760060
• Molecular Formular: C16H26N4S2
• Molecular Mass: 338.53444
• Monoisotopic Mass: 338.15988885
• SMILES: n1nc(cn1CC1CCN(C2CSCCSC2)CC1)C1CC1
• Canonical SMILES: C1CSCC(CS1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H26N4S2/c1-2-14(1)16-10-20(18-17-16)9-13-3-5-19(6-4-13)15-11-21-7-8-22-12-15/h10,13-15H,1-9,11-12H2
• InChIKey: AFXQHZNCMPAWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC Traditional name: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine
• Synonyms: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97002345
• LogD (pH = 7.4): 0.4240338
• Log P: 2.372413
• Molar Refractivity: 107.9376 cm^3
• Polarizability: 37.3474 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -2.31
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4