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

• ChemBase编号: 342129
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(OC)CCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H29N3O4/c1-18-7-3-4-10-21(18)25(13-22(29)27-12-6-9-20(17-27)32-2)14-23(30)28(24(25)31)16-19-8-5-11-26-15-19/h3-5,7-8,10-11,15,20H,6,9,12-14,16-17H2,1-2H3
• InChIKey: CMHPTWFDODBOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5947781
• LogD (pH = 7.4): 1.6655546
• Log P: 1.6665566
• 摩尔折射率: 119.9822 cm^3
• 极化性: 46.458225 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: 1.98
• LOG S: -3.39
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5