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

• ChemBase编号: 520889
• 分子式: C19H24ClN5O3
• 平均质量: 405.87856
• 单一同位素质量: 405.15676733
• SMILES: n1nn(cn1)CCC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCn1cnnn1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O3/c1-2-28-18(27)19(13-15-5-3-4-6-16(15)20)8-11-24(12-9-19)17(26)7-10-25-14-21-22-23-25/h3-6,14H,2,7-13H2,1H3
• InChIKey: IWSMTZJLTPQSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-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): 2.0223613
• LogD (pH = 7.4): 2.0223615
• Log P: 2.0223615
• 摩尔折射率: 117.8356 cm^3
• 极化性: 40.283802 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: 2.43
• LOG S: -1.98
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6