3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 469037
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C25H29N3O3/c1-18-9-13-27(14-10-18)22(29)15-25(21-6-4-3-5-19(21)2)16-23(30)28(24(25)31)17-20-7-11-26-12-8-20/h3-8,11-12,18H,9-10,13-17H2,1-2H3
• InChIKey: WVKYGHAGZJXIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methylphenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(2-methylphenyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2759025
• LogD (pH = 7.4): 2.383736
• Log P: 2.3853528
• 摩尔折射率: 118.4181 cm^3
• 极化性: 45.75537 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.36
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5