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

• ChemBase编号: 559270
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1)CCC1CCCCC1
• InChI: InChI=1S/C27H32N4O3/c32-24(10-9-20-5-2-1-3-6-20)30-17-15-29(16-18-30)23-8-4-7-22-25(23)27(34)31(26(22)33)19-21-11-13-28-14-12-21/h4,7-8,11-14,20H,1-3,5-6,9-10,15-19H2
• InChIKey: OFUQIWYQRHBWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3-cyclohexylpropanoyl)-1-piperazinyl]-2-(4-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): 3.2431846
• LogD (pH = 7.4): 3.3510132
• Log P: 3.35263
• 摩尔折射率: 131.7954 cm^3
• 极化性: 49.49957 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