(3S,4R)-3-benzyl-1-(4-hydroxy-3-methoxybenzoyl)-4-methylpiperidin-4-ol

• ChemBase编号: 421342
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H25NO4/c1-21(25)10-11-22(14-17(21)12-15-6-4-3-5-7-15)20(24)16-8-9-18(23)19(13-16)26-2/h3-9,13,17,23,25H,10-12,14H2,1-2H3/t17-,21+/m0/s1
• InChIKey: VPDTVYMLSIEZLK-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(4-hydroxy-3-methoxybenzoyl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(4-hydroxy-3-methoxybenzoyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(4-hydroxy-3-methoxybenzoyl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.946055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4661796
• LogD (pH = 7.4): 2.454244
• Log P: 2.466334
• 摩尔折射率: 100.8488 cm^3
• 极化性: 38.658855 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4