2-(oxolan-2-ylmethyl)-4-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 383950
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)C(C)C)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H33N3O3/c1-19(2)21-10-8-20(9-11-21)17-28-12-14-29(15-13-28)24-7-3-6-23-25(24)27(32)30(26(23)31)18-22-5-4-16-33-22/h3,6-11,19,22H,4-5,12-18H2,1-2H3
• InChIKey: WRINFGRAUSIQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-4-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-isopropylbenzyl)-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): 2.061479
• LogD (pH = 7.4): 3.771911
• Log P: 4.260334
• 摩尔折射率: 131.7483 cm^3
• 极化性: 49.48032 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5