N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 532196
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCN(CC1)C)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)C
• InChI: InChI=1S/C26H32N4O3/c1-19-6-4-5-7-22(19)26(16-23(31)29(3)21-10-14-28(2)15-11-21)17-24(32)30(25(26)33)18-20-8-12-27-13-9-20/h4-9,12-13,21H,10-11,14-18H2,1-3H3
• InChIKey: AOAPGZIYAHZHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7556071
• LogD (pH = 7.4): 0.092784196
• Log P: 1.2747737
• 摩尔折射率: 127.1786 cm^3
• 极化性: 49.123714 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.38
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6