2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 401734
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2n(c3ncccc3)ccc2)CC1)CC1(O)CCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1(O)CCCCC1)N1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C29H33N5O3/c35-27-23-9-6-10-24(26(23)28(36)34(27)21-29(37)12-3-1-4-13-29)32-18-16-31(17-19-32)20-22-8-7-15-33(22)25-11-2-5-14-30-25/h2,5-11,14-15,37H,1,3-4,12-13,16-21H2
• InChIKey: XXODCDADHQBIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.373137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.126111
• LogD (pH = 7.4): 3.651711
• Log P: 3.8879778
• 摩尔折射率: 154.2854 cm^3
• 极化性: 54.060303 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.62
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6