4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 557826
• 分子式: C29H33N5O2S
• 平均质量: 515.66962
• 单一同位素质量: 515.23549632
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(CC2)Cc2ccccc2)CC1)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O2S/c1-21-20-37-26(30-21)19-34-28(35)24-8-5-9-25(27(24)29(34)36)33-16-14-32(15-17-33)23-10-12-31(13-11-23)18-22-6-3-2-4-7-22/h2-9,20,23H,10-19H2,1H3
• InChIKey: RJEWRXDVHXCNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(1-benzyl-4-piperidinyl)-1-piperazinyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.1467713
• LogD (pH = 7.4): 1.3215275
• Log P: 3.2113442
• 摩尔折射率: 148.4934 cm^3
• 极化性: 55.839275 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 3.4
• LOG S: -4.39
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5