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

• ChemBase编号: 650294
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-3-13-12-21(11-10-18(13,2)23)17(22)9-8-16-19-14-6-4-5-7-15(14)20-16/h4-7,13,23H,3,8-12H2,1-2H3,(H,19,20)/t13-,18+/m0/s1
• InChIKey: QYQJQVXOGUBFJH-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.823689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1366746
• LogD (pH = 7.4): 1.3663679
• Log P: 1.3703694
• 摩尔折射率: 89.298 cm^3
• 极化性: 36.0019 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4