ethyl 2-(1-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-2-yl)acetate

• ChemBase编号: 376179
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H28N6O3/c1-2-26-17(25)11-14-7-3-4-10-22(14)16(24)13-23-15(18-19-20-23)12-21-8-5-6-9-21/h14H,2-13H2,1H3
• InChIKey: AOCVXYZFXCJZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.87677824
• LogD (pH = 7.4): -0.016811782
• Log P: 0.019296475
• 摩尔折射率: 108.7594 cm^3
• 极化性: 36.977276 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.25
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6