1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 858131
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: n1(nnnc1C)CC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cn1nnnc1C
• InChI: InChI=1S/C16H18F3N5O2/c1-11-20-21-22-24(11)10-14(25)23-7-5-15(26,6-8-23)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,26H,5-8,10H2,1H3
• InChIKey: HKVIQOXGCUMUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Log P: 0.43831918
• 摩尔折射率: 99.8757 cm^3
• 极化性: 32.022766 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.929985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43831864
• LogD (pH = 7.4): 0.43831903

Provided by Chembridge

• Log P: 0.63
• LOG S: -2.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1