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

• ChemBase编号: 720713
• 分子式: C29H33FN4O4
• 平均质量: 520.5951232
• 单一同位素质量: 520.24858378
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(F)cccc3)CC2)CCC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C29H33FN4O4/c30-23-9-1-2-10-24(23)31-13-15-32(16-14-31)27(35)20-6-4-12-33(18-20)25-11-3-8-22-26(25)29(37)34(28(22)36)19-21-7-5-17-38-21/h1-3,8-11,20-21H,4-7,12-19H2
• InChIKey: XAHXXHSEWIWOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(tetrahydro-2-furanylmethyl)-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): 3.194062
• LogD (pH = 7.4): 3.1941009
• Log P: 3.1941013
• 摩尔折射率: 143.5033 cm^3
• 极化性: 53.06197 Å^3
• 极化表面积: 73.4 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: 3.17
• LOG S: -5.6
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5