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

• ChemBase编号: 315036
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N)CCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H29FN4O4/c28-20-6-1-4-17(14-20)15-32-26(35)21-7-2-8-22(23(21)27(32)36)30-12-9-18(10-13-30)25(34)31-11-3-5-19(16-31)24(29)33/h1-2,4,6-8,14,18-19H,3,5,9-13,15-16H2,(H2,29,33)
• InChIKey: IWUMLXFPMWBWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.213842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0277922
• LogD (pH = 7.4): 2.0279121
• Log P: 2.0279136
• 摩尔折射率: 133.5167 cm^3
• 极化性: 49.493877 Å^3
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.41
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5