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

• ChemBase编号: 541293
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2C[C@H]([C@](CC2)(O)C)C)cc1
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H21N5O2/c1-12-10-20(8-7-16(12,2)23)15(22)9-13-3-5-14(6-4-13)21-11-17-18-19-21/h3-6,11-12,23H,7-10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: DBBOREVLLGTYGP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36678764
• LogD (pH = 7.4): 0.36678776
• Log P: 0.3667878
• 摩尔折射率: 88.695 cm^3
• 极化性: 33.340485 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: 0.83
• LOG S: -2.21
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3