(3R,4R)-1-[2-(dimethylamino)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 394287
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C16H24N2O3/c1-4-16(21)9-10-18(11-14(16)19)15(20)12-7-5-6-8-13(12)17(2)3/h5-8,14,19,21H,4,9-11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: SJZKBODBFZDQFC-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[2-(dimethylamino)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80981255
• LogD (pH = 7.4): 0.81014144
• Log P: 0.8101461
• 摩尔折射率: 83.342 cm^3
• 极化性: 31.394787 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3