4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 532852
• 分子式: C31H33N5O3
• 平均质量: 523.62542
• 单一同位素质量: 523.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(C)cccc3)CC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C31H33N5O3/c1-22-5-2-3-7-26(22)34-17-19-35(20-18-34)29(37)24-11-15-33(16-12-24)27-8-4-6-25-28(27)31(39)36(30(25)38)21-23-9-13-32-14-10-23/h2-10,13-14,24H,11-12,15-21H2,1H3
• InChIKey: LHVARDWEKIGHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-pyridinylmethyl)-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): 3.3818269
• LogD (pH = 7.4): 3.495434
• Log P: 3.497125
• 摩尔折射率: 152.6831 cm^3
• 极化性: 56.47048 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.94
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5