3-{2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 407755
• 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)N1C(CO)CCCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: OCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H29N3O4/c1-18-7-2-3-10-21(18)25(13-22(30)27-12-5-4-9-20(27)17-29)14-23(31)28(24(25)32)16-19-8-6-11-26-15-19/h2-3,6-8,10-11,15,20,29H,4-5,9,12-14,16-17H2,1H3
• InChIKey: YIPNQTYFNQUDIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3962202
• LogD (pH = 7.4): 1.4669968
• Log P: 1.4679987
• 摩尔折射率: 119.832 cm^3
• 极化性: 46.386654 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 1.98
• LOG S: -4.08
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6