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

• ChemBase编号: 616448
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c1-11(24-10-20-21-22-24)14(25)23-7-5-15(26,6-8-23)12-3-2-4-13(9-12)16(17,18)19/h2-4,9-11,26H,5-8H2,1H3/t11-/m0/s1
• InChIKey: GDROYIHOKXGMPY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.929984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8840186
• LogD (pH = 7.4): 0.88401854
• Log P: 0.88401866
• 摩尔折射率: 99.9289 cm^3
• 极化性: 32.09451 Å^3
• 极化表面积: 84.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 84.14 Å^2