4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 569948
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(OC)ccc2)CC1)C(c1nccs1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C25H26N4O3S/c1-17(23-26-9-14-33-23)29-24(30)20-7-4-8-21(22(20)25(29)31)28-12-10-27(11-13-28)16-18-5-3-6-19(15-18)32-2/h3-9,14-15,17H,10-13,16H2,1-2H3
• InChIKey: JWZOIWBEQKDDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-methoxybenzyl)-1-piperazinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 1.5945506
• LogD (pH = 7.4): 3.1762114
• Log P: 3.464261
• 摩尔折射率: 129.4079 cm^3
• 极化性: 48.450768 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.66
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5