3-hydroxy-1-(2-methoxyethyl)-3-({[(3-methyl-1-benzofuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 632516
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)C(O)(CNCc2c(c3c(o2)cccc3)C)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H26N2O4/c1-14-15-6-3-4-7-16(15)25-17(14)12-20-13-19(23)8-5-9-21(18(19)22)10-11-24-2/h3-4,6-7,20,23H,5,8-13H2,1-2H3
• InChIKey: YQEVDBIYELZJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(3-methyl-1-benzofuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(3-methyl-1-benzofuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({[(3-methyl-1-benzofuran-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2103853
• LogD (pH = 7.4): 0.5210557
• Log P: 1.1991676
• 摩尔折射率: 95.3528 cm^3
• 极化性: 38.19716 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7