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

• ChemBase编号: 501178
• 分子式: C19H32N6O4
• 平均质量: 408.49518
• 单一同位素质量: 408.24850353
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CC(=O)OCC)CCCC1)CN1CCOCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H32N6O4/c1-2-29-19(27)14-16-6-3-4-8-24(16)18(26)7-5-9-25-17(20-21-22-25)15-23-10-12-28-13-11-23/h16H,2-15H2,1H3
• InChIKey: PIXGORLDOZRVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1275862
• LogD (pH = 7.4): -0.07996963
• Log P: -0.0793275
• 摩尔折射率: 119.7473 cm^3
• 极化性: 41.369656 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.26
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8