4-(1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde

• ChemBase编号: 418033
• 分子式: C26H27FN4O4
• 平均质量: 478.5153832
• 单一同位素质量: 478.20163358
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C=O)CC2)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O4/c27-20-6-1-4-18(14-20)15-31-25(34)21-7-2-8-22(23(21)26(31)35)30-9-3-5-19(16-30)24(33)29-12-10-28(17-32)11-13-29/h1-2,4,6-8,14,17,19H,3,5,9-13,15-16H2
• InChIKey: CAHUEYUSYPTTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-({1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinyl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7870221
• LogD (pH = 7.4): 1.7870604
• Log P: 1.7870609
• 摩尔折射率: 129.1434 cm^3
• 极化性: 47.66293 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.11
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4