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

• ChemBase编号: 507919
• 分子式: C32H30N4O5S
• 平均质量: 582.6694
• 单一同位素质量: 582.19369108
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C32H30N4O5S/c37-29(33-13-15-34(16-14-33)31(39)26-10-5-17-41-26)22-7-4-12-35(19-22)25-9-3-8-24-28(25)32(40)36(30(24)38)20-23-18-21-6-1-2-11-27(21)42-23/h1-3,5-6,8-11,17-18,22H,4,7,12-16,19-20H2
• InChIKey: HWOQAIBBOZBTDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-2-ylmethyl)-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1-benzothiophen-2-ylmethyl)-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(1-benzothien-2-ylmethyl)-4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-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): 3.6159043
• LogD (pH = 7.4): 3.6159425
• Log P: 3.615943
• 摩尔折射率: 159.6031 cm^3
• 极化性: 60.36236 Å^3
• 极化表面积: 94.38 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: 5
• 质子供体: 0
• Log P: 5.27
• LOG S: -6.5
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 5