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

• ChemBase编号: 328769
• 分子式: C17H28N6O4
• 平均质量: 380.44202
• 单一同位素质量: 380.21720341
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C(=O)OC)CCCC1)CN1CCOCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H28N6O4/c1-26-17(25)14-5-2-3-7-22(14)16(24)6-4-8-23-15(18-19-20-23)13-21-9-11-27-12-10-21/h14H,2-13H2,1H3
• InChIKey: OAWPKBLXSRYRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5692175
• LogD (pH = 7.4): -0.5216011
• Log P: -0.52095896
• 摩尔折射率: 110.3744 cm^3
• 极化性: 37.71346 Å^3
• 极化表面积: 102.68 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: 9
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.41
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7