(3R,4R)-1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 346505
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c1(c(c2c(o1)cccc2)CN1C[C@H]([C@@](CC1)(O)CC)O)C(=O)c1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1c(oc2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H25NO4/c1-2-23(27)12-13-24(15-20(23)25)14-18-17-10-6-7-11-19(17)28-22(18)21(26)16-8-4-3-5-9-16/h3-11,20,25,27H,2,12-15H2,1H3/t20-,23-/m1/s1
• InChIKey: GUJFCDYPXLGYJD-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[(2-benzoyl-1-benzofuran-3-yl)methyl]-4-ethylpiperidine-3,4-diol
• 别名: (3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}-1-benzofuran-2-yl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.393237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81235534
• LogD (pH = 7.4): 2.481256
• Log P: 2.883984
• 摩尔折射率: 107.8784 cm^3
• 极化性: 43.13702 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.49
• LOG S: -3.08
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5