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

• ChemBase编号: 356157
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: n1(nnnc1)CC(=O)N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1cnnn1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN5O3/c1-2-27-17(26)18(11-14-4-3-5-15(19)10-14)6-8-23(9-7-18)16(25)12-24-13-20-21-22-24/h3-5,10,13H,2,6-9,11-12H2,1H3
• InChIKey: AUMOVYOKIBFUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.77
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.78

JChem

• 摩尔折射率: 108.5478 cm^3
• 极化性: 36.275322 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.324006
• LogD (pH = 7.4): 1.3240061
• Log P: 1.3240061