ethyl 2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 750079
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCn1nnnc1C
• InChI: InChI=1S/C14H23N5O3/c1-3-22-14(21)10-12-6-4-5-8-18(12)13(20)7-9-19-11(2)15-16-17-19/h12H,3-10H2,1-2H3
• InChIKey: ZCNYDTSOLMQVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04098742
• LogD (pH = 7.4): -0.040986754
• Log P: -0.040986743
• 摩尔折射率: 92.4888 cm^3
• 极化性: 30.601418 Å^3
• 极化表面积: 90.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.06
• 极化表面积: 90.21 Å^2