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

• ChemBase编号: 863146
• 分子式: C19H24ClN5O3
• 平均质量: 405.87856
• 单一同位素质量: 405.15676733
• SMILES: C1(CN(C(=O)CCn2nnnc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1cnnn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClN5O3/c1-2-28-18(27)19(12-15-5-3-6-16(20)11-15)8-4-9-24(13-19)17(26)7-10-25-14-21-22-23-25/h3,5-6,11,14H,2,4,7-10,12-13H2,1H3
• InChIKey: DVVHVPOVLLBCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 2.1782687
• LogD (pH = 7.4): 2.178269
• Log P: 2.178269
• 摩尔折射率: 117.6816 cm^3
• 极化性: 40.281437 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.14
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6