(3R,4S)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 571646
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)CC
• InChI: InChI=1S/C19H32N2O3/c1-6-16-15(13-20(7-2)8-3)11-17(24-16)18(22)21-10-9-19(5,23)14(4)12-21/h11,14,23H,6-10,12-13H2,1-5H3/t14-,19+/m1/s1
• InChIKey: QNGLYBNGGYMLBN-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84905344
• LogD (pH = 7.4): 0.9250799
• Log P: 1.7865411
• 摩尔折射率: 97.8132 cm^3
• 极化性: 37.15351 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6