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

• ChemBase编号: 534775
• 分子式: C32H35N5O3
• 平均质量: 537.652
• 单一同位素质量: 537.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C32H35N5O3/c1-22-8-9-27(23(2)19-22)35-15-17-36(18-16-35)30(38)25-10-13-34(14-11-25)28-7-3-6-26-29(28)32(40)37(31(26)39)21-24-5-4-12-33-20-24/h3-9,12,19-20,25H,10-11,13-18,21H2,1-2H3
• InChIKey: GTVNQIMCZKNJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-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): 3.923578
• LogD (pH = 7.4): 4.00935
• Log P: 4.010546
• 摩尔折射率: 157.7243 cm^3
• 极化性: 58.23324 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: 3.25
• LOG S: -6.55
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5