3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 355867
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OC)CCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-31-20-10-6-12-26(17-20)21(28)13-24(19-8-3-2-4-9-19)14-22(29)27(23(24)30)16-18-7-5-11-25-15-18/h2-5,7-9,11,15,20H,6,10,12-14,16-17H2,1H3
• InChIKey: UZCLJDFXBNEKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-3-phenyl-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0813568
• LogD (pH = 7.4): 1.1521332
• Log P: 1.1531352
• 摩尔折射率: 114.941 cm^3
• 极化性: 44.696003 Å^3
• 极化表面积: 79.81 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: 1.53
• LOG S: -3.54
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5