(3S)-N,N-dimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}azepan-3-amine

• ChemBase ID: 848876
• Molecular Formular: C17H31N7O
• Molecular Mass: 349.47434
• Monoisotopic Mass: 349.25900865
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H31N7O/c1-21(2)15-5-3-4-8-23(13-15)17(25)16-14-24(20-19-16)12-11-22-9-6-18-7-10-22/h14-15,18H,3-13H2,1-2H3/t15-/m0/s1
• InChIKey: COVDDGRMKHUHES-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.2314205
• LogD (pH = 7.4): -3.3151152
• Log P: 0.11556667
• Molar Refractivity: 110.424 cm^3
• Polarizability: 37.93737 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.48
• LOG S: -1.79
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5