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

• ChemBase编号: 524309
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-12-9-20(8-7-17(12,2)22)16(21)11-23-10-15-18-13-5-3-4-6-14(13)19-15/h3-6,12,22H,7-11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: QFPOCAPCIRPJMY-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.185967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33323663
• LogD (pH = 7.4): 0.40375245
• Log P: 0.40479982
• 摩尔折射率: 86.3417 cm^3
• 极化性: 34.84627 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4