ethyl 4-(2-phenylethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 689005
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1nn(cn1)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H27N5O3/c1-2-28-19(27)20(10-8-17-6-4-3-5-7-17)11-14-24(15-12-20)18(26)9-13-25-16-21-22-23-25/h3-7,16H,2,8-15H2,1H3
• InChIKey: FRMSDAVSYSVAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenylethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8628854
• LogD (pH = 7.4): 1.8628855
• Log P: 1.8628855
• 摩尔折射率: 117.6318 cm^3
• 极化性: 40.20419 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.96
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7