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

• ChemBase编号: 745155
• 分子式: C29H29FN4O3S
• 平均质量: 532.6289632
• 单一同位素质量: 532.19444003
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CCC1)Cc1cscc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C29H29FN4O3S/c30-22-6-8-23(9-7-22)31-12-14-32(15-13-31)27(35)21-3-2-11-33(18-21)25-5-1-4-24-26(25)29(37)34(28(24)36)17-20-10-16-38-19-20/h1,4-10,16,19,21H,2-3,11-15,17-18H2
• InChIKey: OULJUCXWRDMHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(4-fluorophenyl)-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): 4.279448
• LogD (pH = 7.4): 4.280415
• Log P: 4.2804275
• 摩尔折射率: 146.967 cm^3
• 极化性: 53.967167 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: 4.8
• LOG S: -8.27
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5