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

• ChemBase编号: 848876
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.2314205
• LogD (pH = 7.4): -3.3151152
• Log P: 0.11556667
• 摩尔折射率: 110.424 cm^3
• 极化性: 37.93737 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.79
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5