{1-[1-(piperidine-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 489920
• Molecular Formular: C13H24N6O2S
• Molecular Mass: 328.43366
• Monoisotopic Mass: 328.16814504
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN)CC1)N1CCCCC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H24N6O2S/c14-10-12-11-19(16-15-12)13-4-8-18(9-5-13)22(20,21)17-6-2-1-3-7-17/h11,13H,1-10,14H2
• InChIKey: WGMZTVBLUGZQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(piperidine-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[1-(piperidine-1-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: ({1-[1-(1-piperidinylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7460477
• LogD (pH = 7.4): -2.0804493
• Log P: -1.1821265
• Molar Refractivity: 95.303 cm^3
• Polarizability: 33.476547 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.54
• LOG S: -0.58
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 2