N-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 573238
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@@H]1CNCC[C@H]1O
• InChI: InChI=1S/C16H20N2O4/c1-9-11-4-3-10(21-2)7-14(11)22-15(9)16(20)18-12-8-17-6-5-13(12)19/h3-4,7,12-13,17,19H,5-6,8H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
• InChIKey: QAHLFBDEHKOUJD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.419399
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5776844
• LogD (pH = 7.4): -1.0711619
• Log P: 0.43590033
• 摩尔折射率: 81.5096 cm^3
• 极化性: 32.456974 Å^3
• 极化表面积: 83.73 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: 3
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3