N-(9H-fluoren-9-yl)-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 669860
• 分子式: C32H28N4O3S
• 平均质量: 548.65472
• 单一同位素质量: 548.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC2c3c(c4c2cccc4)cccc3)CCC1)Cc1nc(cs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H28N4O3S/c1-19-18-40-27(33-19)17-36-31(38)25-13-6-14-26(28(25)32(36)39)35-15-7-8-20(16-35)30(37)34-29-23-11-4-2-9-21(23)22-10-3-5-12-24(22)29/h2-6,9-14,18,20,29H,7-8,15-17H2,1H3,(H,34,37)
• InChIKey: KPWHNKMPELDOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.884882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.441209
• LogD (pH = 7.4): 4.441386
• Log P: 4.44139
• 摩尔折射率: 155.3 cm^3
• 极化性: 59.402187 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 5.53
• LOG S: -8.15
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5