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

• ChemBase编号: 757621
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CC[C@]([C@@H](C1)C)(C)O)cccc2
• InChI: InChI=1S/C18H25N3O3/c1-13-11-20(10-8-18(13,2)24)17(23)7-9-21-15-6-4-3-5-14(15)19-16(21)12-22/h3-6,13,22,24H,7-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: UYLYGKHJDNCASG-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

Provided by Chembridge

• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 91.1866 cm^3
• 极化性: 36.614025 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.901602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17236535
• LogD (pH = 7.4): 0.22169231
• Log P: 0.22236213