1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 568368
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC([C@](CC2)(O)C)(C)C)cc1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H23N5O2/c1-16(2)11-21(9-8-17(16,3)24)15(23)10-13-4-6-14(7-5-13)22-12-18-19-20-22/h4-7,12,24H,8-11H2,1-3H3/t17-/m0/s1
• InChIKey: QRNRFJJPBPNDHZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (4S*)-3,3,4-trimethyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85913914
• LogD (pH = 7.4): 0.8591393
• Log P: 0.8591394
• 摩尔折射率: 93.0379 cm^3
• 极化性: 35.17816 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3