1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 695995
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1ncc(nc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1cnc(cn1)C
• InChI: InChI=1S/C21H28N4O4/c1-15-10-24-17(12-23-15)11-22-14-21(27)8-5-9-25(20(21)26)13-16-6-4-7-18(28-2)19(16)29-3/h4,6-7,10,12,22,27H,5,8-9,11,13-14H2,1-3H3
• InChIKey: WYXAYCUJRANYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449453
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.92943
• LogD (pH = 7.4): -0.40353075
• Log P: -0.15977506
• 摩尔折射率: 107.844 cm^3
• 极化性: 42.304638 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.46
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 8