1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 727025
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H22N2O4/c1-14-17-6-5-16(26-2)12-18(17)27-19(14)20(24)23-10-7-21(25,8-11-23)15-4-3-9-22-13-15/h3-6,9,12-13,25H,7-8,10-11H2,1-2H3
• InChIKey: MLXSGSWGGZLZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4002615
• LogD (pH = 7.4): 1.4540004
• Log P: 1.4547418
• 摩尔折射率: 101.2224 cm^3
• 极化性: 39.613907 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 0.67
• LOG S: -2.44
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3