ethyl 4-(2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 672598
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C17H29N7O3/c1-3-27-17(26)23-10-8-22(9-11-23)16(25)13-24-15(18-19-20-24)12-21-6-4-14(2)5-7-21/h14H,3-13H2,1-2H3
• InChIKey: QXPDKTPPRJRQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2762547
• LogD (pH = 7.4): -0.3681115
• Log P: -0.32683402
• 摩尔折射率: 112.4886 cm^3
• 极化性: 38.133976 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.38
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4