ethyl 1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 771110
• 分子式: C19H22F3N5O3
• 平均质量: 425.4048896
• 单一同位素质量: 425.16747425
• SMILES: n1(nnnc1)CC(=O)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1cnnn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5O3/c1-2-30-17(29)18(11-14-4-3-5-15(10-14)19(20,21)22)6-8-26(9-7-18)16(28)12-27-13-23-24-25-27/h3-5,10,13H,2,6-9,11-12H2,1H3
• InChIKey: MRBLKSOLDUNEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(1H-tetrazol-1-ylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0591526
• LogD (pH = 7.4): 2.0591526
• Log P: 2.0591526
• 摩尔折射率: 114.3051 cm^3
• 极化性: 37.762844 Å^3
• 极化表面积: 90.21 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.34
• 极化表面积: 90.21 Å^2