4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 744755
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)C1CCCC1)CC1OCCC1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1CC1CCCO1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N3O3/c26-21-18-8-3-9-19(20(18)22(27)25(21)15-17-7-4-14-28-17)24-12-10-23(11-13-24)16-5-1-2-6-16/h3,8-9,16-17H,1-2,4-7,10-15H2
• InChIKey: OTERZWCLUZOQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclopentylpiperazin-1-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-cyclopentyl-1-piperazinyl)-2-(tetrahydro-2-furanylmethyl)-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): -0.20092501
• LogD (pH = 7.4): 1.5558741
• Log P: 2.6455534
• 摩尔折射率: 109.3581 cm^3
• 极化性: 41.092888 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.66
• LOG S: -3.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4