2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 578328
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H26N2O5/c1-31-18-7-4-6-17(12-18)13-24(16-27)10-5-11-25(15-24)21(28)14-26-22(29)19-8-2-3-9-20(19)23(26)30/h2-4,6-9,12,27H,5,10-11,13-16H2,1H3
• InChIKey: XXSBXQSBBIKMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl}isoindole-1,3-dione
• 别名: 2-{2-[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.8018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.768762
• LogD (pH = 7.4): 1.768762
• Log P: 1.768762
• 摩尔折射率: 115.8573 cm^3
• 极化性: 43.939865 Å^3
• 极化表面积: 87.15 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: 2.15
• LOG S: -3.76
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5