methyl 1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-2-carboxylate

• ChemBase编号: 370177
• 分子式: C15H24N6O4
• 平均质量: 352.38886
• 单一同位素质量: 352.18590328
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C15H24N6O4/c1-24-15(23)12-4-2-3-5-20(12)14(22)11-21-13(16-17-18-21)10-19-6-8-25-9-7-19/h12H,2-11H2,1H3
• InChIKey: CHCDUPUWGGUDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidine-2-carboxylate
• 别名: methyl 1-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0615814
• LogD (pH = 7.4): -1.0468243
• Log P: -1.0466329
• 摩尔折射率: 100.92 cm^3
• 极化性: 34.063423 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.09
• LOG S: 0.41
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5