1-(cyclohexylmethyl)-3-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 320515
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OC)CCC1)c1ccccc1)CC1CCCCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O4/c1-31-21-13-8-14-26(18-21)22(28)15-25(20-11-6-3-7-12-20)16-23(29)27(24(25)30)17-19-9-4-2-5-10-19/h3,6-7,11-12,19,21H,2,4-5,8-10,13-18H2,1H3
• InChIKey: OJJRNBYTBUERCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7606177
• LogD (pH = 7.4): 2.7606177
• Log P: 2.7606177
• 摩尔折射率: 118.2303 cm^3
• 极化性: 46.318287 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5