3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 453443
• 分子式: C25H31ClN4O4
• 平均质量: 486.99104
• 单一同位素质量: 486.20338317
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1Cl
• InChI: InChI=1S/C25H31ClN4O4/c1-28-14-11-27-23(28)20-10-5-6-12-29(20)21(31)16-25(18-8-3-4-9-19(18)26)17-22(32)30(24(25)33)13-7-15-34-2/h3-4,8-9,11,14,20H,5-7,10,12-13,15-17H2,1-2H3
• InChIKey: BDMMHHLJSDEHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.55908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3027643
• LogD (pH = 7.4): 1.7950377
• Log P: 1.8099424
• 摩尔折射率: 128.6227 cm^3
• 极化性: 49.766933 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.6
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7