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

• ChemBase编号: 369113
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C21H29N5O3/c1-2-29-20(28)21(12-6-10-18-8-4-3-5-9-18)13-7-14-25(16-21)19(27)11-15-26-17-22-23-24-26/h3-5,8-9,17H,2,6-7,10-16H2,1H3
• InChIKey: NCCNDTMHSCUIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4633615
• LogD (pH = 7.4): 2.4633617
• Log P: 2.4633617
• 摩尔折射率: 122.0788 cm^3
• 极化性: 41.965908 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.31
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8