4-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 372135
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC2CCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)CCC1CCCCC1
• InChI: InChI=1S/C27H32N4O3/c32-24(12-11-20-6-2-1-3-7-20)30-16-14-29(15-17-30)23-10-4-9-22-25(23)27(34)31(26(22)33)19-21-8-5-13-28-18-21/h4-5,8-10,13,18,20H,1-3,6-7,11-12,14-17,19H2
• InChIKey: LKBZWURSLSNZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3-cyclohexylpropanoyl)-1-piperazinyl]-2-(3-pyridinylmethyl)-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): 3.280872
• LogD (pH = 7.4): 3.3516283
• Log P: 3.35263
• 摩尔折射率: 131.7954 cm^3
• 极化性: 49.499825 Å^3
• 极化表面积: 73.82 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: 3.26
• LOG S: -5.12
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6