(3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-ol

• ChemBase编号: 852460
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H21NO5/c1-10-13-4-3-12(22-2)7-15(13)23-16(10)17(21)18-6-5-11(9-19)14(20)8-18/h3-4,7,11,14,19-20H,5-6,8-9H2,1-2H3/t11-,14+/m1/s1
• InChIKey: WLSXYMRPSMSDRB-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45142636
• LogD (pH = 7.4): 0.4514263
• Log P: 0.45142636
• 摩尔折射率: 84.9578 cm^3
• 极化性: 33.405033 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.05
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3