2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 339737
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CN1C(=O)c2c(C1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C24H33N3O5/c1-31-14-12-25-10-8-18(9-11-25)15-26(16-19-5-4-13-32-19)22(28)17-27-23(29)20-6-2-3-7-21(20)24(27)30/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: HEFXCGFICWKVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.128866
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2112517
• LogD (pH = 7.4): -0.54653347
• Log P: 0.89451236
• 摩尔折射率: 121.479 cm^3
• 极化性: 46.29651 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.68
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8