ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}piperidine-1-carboxylate

• ChemBase编号: 469815
• 分子式: C16H27N7O3
• 平均质量: 365.43068
• 单一同位素质量: 365.21753776
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H27N7O3/c1-2-26-16(25)22-9-5-13(6-10-22)17-15(24)12-23-14(18-19-20-23)11-21-7-3-4-8-21/h13H,2-12H2,1H3,(H,17,24)
• InChIKey: YEGYDUZLLUASIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamido}piperidine-1-carboxylate
• 别名: ethyl 4-({[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.98001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.998492
• LogD (pH = 7.4): -1.1385201
• Log P: -1.1024113
• 摩尔折射率: 107.8433 cm^3
• 极化性: 36.306236 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.74
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7