(3R,4S)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 502360
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: c1(oc2c(c1C)ccc(c2OCC)OCC)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCOc1c(OCC)ccc2c1oc(c2C)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C21H29NO5/c1-6-25-16-9-8-15-14(4)17(27-18(15)19(16)26-7-2)20(23)22-11-10-21(5,24)13(3)12-22/h8-9,13,24H,6-7,10-12H2,1-5H3/t13-,21+/m1/s1
• InChIKey: ZVJZUQRWVPBNIR-ASSNKEHSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(6,7-diethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(6,7-diethoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3400173
• LogD (pH = 7.4): 2.3400173
• Log P: 2.3400173
• 摩尔折射率: 103.8921 cm^3
• 极化性: 40.818436 Å^3
• 极化表面积: 72.14 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: 1
• Log P: 2.2
• LOG S: -3.82
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 5