3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 641913
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c2c([nH]c1CCC(=O)N1C[C@H]([C@H](CC1)CO)O)ccc(c2C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H25N3O3/c1-11-3-4-14-18(12(11)2)20-16(19-14)5-6-17(24)21-8-7-13(10-22)15(23)9-21/h3-4,13,15,22-23H,5-10H2,1-2H3,(H,19,20)/t13-,15-/m1/s1
• InChIKey: AIKFDVFMJQHWME-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.34

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.593752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.037587706
• LogD (pH = 7.4): 0.59814614
• Log P: 0.61999726
• 摩尔折射率: 91.8055 cm^3
• 极化性: 36.46 Å^3
• 极化表面积: 89.45 Å^2