1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 596519
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c12c(c(co1)CC(=O)N1C[C@@H]([C@H](CC1)CO)O)c(cc(c2C)C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H25NO4/c1-11-6-12(2)18-15(10-24-19(18)13(11)3)7-17(23)20-5-4-14(9-21)16(22)8-20/h6,10,14,16,21-22H,4-5,7-9H2,1-3H3/t14-,16+/m1/s1
• InChIKey: UVEJITVGRBZTOC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6961046
• LogD (pH = 7.4): 1.6961046
• Log P: 1.6961046
• 摩尔折射率: 92.7509 cm^3
• 极化性: 36.4415 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3