4-[4-(azocane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 572974
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCCCC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C26H31N3O3S/c30-24(28-13-4-2-1-3-5-14-28)19-11-15-27(16-12-19)22-10-6-9-21-23(22)26(32)29(25(21)31)18-20-8-7-17-33-20/h6-10,17,19H,1-5,11-16,18H2
• InChIKey: YUMZZKVXYZIZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(azocane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(azocane-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(1-azocanylcarbonyl)-1-piperidinyl]-2-(2-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1153994
• LogD (pH = 7.4): 4.1155195
• Log P: 4.115521
• 摩尔折射率: 131.4841 cm^3
• 极化性: 49.065517 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4