1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol

• ChemBase编号: 665548
• 分子式: C14H25N7O2
• 平均质量: 323.394
• 单一同位素质量: 323.20697308
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H25N7O2/c22-12-9-16-3-6-20(10-12)14(23)13-11-21(18-17-13)8-7-19-4-1-15-2-5-19/h11-12,15-16,22H,1-10H2
• InChIKey: KVWADNFYMMAURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-6-ol
• 别名: 1-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.505555
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -7.571023
• LogD (pH = 7.4): -4.5151134
• Log P: -1.9794743
• 摩尔折射率: 97.3106 cm^3
• 极化性: 33.080647 Å^3
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -3.51
• LOG S: 0.13
• 极化表面积: 98.55 Å^2
• 可自由旋转的化学键: 4