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

• ChemBase编号: 483232
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(Cc2ccccc2)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C31H33N3O3/c1-23-8-5-6-12-27(23)31(20-29(36)34(30(31)37)22-26-11-7-15-32-21-26)19-28(35)33-16-13-25(14-17-33)18-24-9-3-2-4-10-24/h2-12,15,21,25H,13-14,16-20,22H2,1H3
• InChIKey: LCRIHYXDHBXPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 55.275276 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.891947
• LogD (pH = 7.4): 3.9627235
• Log P: 3.9637253
• 摩尔折射率: 143.1141 cm^3

Provided by Chembridge

• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.95