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

• ChemBase编号: 477838
• 分子式: C27H29ClN4O4
• 平均质量: 508.99656
• 单一同位素质量: 508.18773311
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)C)CC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O4/c1-18(33)29-13-15-31(16-14-29)25(34)19-9-11-30(12-10-19)23-8-4-6-21-24(23)27(36)32(26(21)35)17-20-5-2-3-7-22(20)28/h2-8,19H,9-17H2,1H3
• InChIKey: YBYDVSBEZCIKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1410737
• LogD (pH = 7.4): 2.1411934
• Log P: 2.1411948
• 摩尔折射率: 138.3763 cm^3
• 极化性: 51.686924 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.03
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4