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

• ChemBase编号: 379962
• 分子式: C30H32N4O3S
• 平均质量: 528.66508
• 单一同位素质量: 528.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)C)CC2)CC1)Cc1cscc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C30H32N4O3S/c1-21-5-7-24(8-6-21)31-14-16-33(17-15-31)28(35)23-9-12-32(13-10-23)26-4-2-3-25-27(26)30(37)34(29(25)36)19-22-11-18-38-20-22/h2-8,11,18,20,23H,9-10,12-17,19H2,1H3
• InChIKey: HRKYNHNXCZNCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-thienylmethyl)-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): 4.48545
• LogD (pH = 7.4): 4.495115
• Log P: 4.4952393
• 摩尔折射率: 151.9458 cm^3
• 极化性: 56.02837 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -7.21
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5