2-[(2-chlorophenyl)methyl]-4-[3-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 549261
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)O)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O4/c27-21-8-2-1-5-17(21)16-30-25(33)20-7-3-9-22(23(20)26(30)34)29-12-4-6-18(15-29)24(32)28-13-10-19(31)11-14-28/h1-3,5,7-9,18-19,31H,4,6,10-16H2
• InChIKey: KEQPUUDHSBOMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[3-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[3-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-{3-[(4-hydroxy-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.541109
• LogD (pH = 7.4): 2.5411475
• Log P: 2.541148
• 摩尔折射率: 131.6253 cm^3
• 极化性: 49.24385 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.35
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4