2-(2-methoxyethyl)-4-[4-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 384573
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCOC
• InChI: InChI=1S/C24H34N4O4/c1-3-9-25-12-14-27(15-13-25)22(29)18-7-10-26(11-8-18)20-6-4-5-19-21(20)24(31)28(23(19)30)16-17-32-2/h4-6,18H,3,7-17H2,1-2H3
• InChIKey: CNFCIPQUYBOPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-[4-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-methoxyethyl)-4-[4-(4-propylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-methoxyethyl)-4-{4-[(4-propyl-1-piperazinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.57599664
• LogD (pH = 7.4): 1.0625639
• Log P: 1.4181376
• 摩尔折射率: 125.0038 cm^3
• 极化性: 46.73233 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.62
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4