1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 626692
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H25N3O4/c1-3-18(24)6-7-21(9-15(18)22)17(23)11-25-10-16-19-13-5-4-12(2)8-14(13)20-16/h4-5,8,15,22,24H,3,6-7,9-11H2,1-2H3,(H,19,20)/t15-,18-/m1/s1
• InChIKey: LTCULNZHZUMDEP-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: (3R*,4R*)-4-ethyl-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 11.395237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.160269
• LogD (pH = 7.4): 0.2694821
• Log P: 0.27112538
• 摩尔折射率: 92.5876 cm^3
• 极化性: 37.237507 Å^3
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5