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

• ChemBase编号: 468652
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1nn(cn1)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C21H29N5O3/c1-2-29-20(28)21(11-6-9-18-7-4-3-5-8-18)12-15-25(16-13-21)19(27)10-14-26-17-22-23-24-26/h3-5,7-8,17H,2,6,9-16H2,1H3
• InChIKey: COJQAYVADGPWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-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): 2.307454
• LogD (pH = 7.4): 2.307454
• Log P: 2.307454
• 摩尔折射率: 122.2328 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: 2.62
• LOG S: -3.19
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8