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

• ChemBase编号: 446092
• 分子式: C33H31FN4O3S
• 平均质量: 582.6876432
• 单一同位素质量: 582.21009009
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2nc(sc2)c2ccccc2)C)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCC(CC1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C33H31FN4O3S/c1-36(20-26-21-42-30(35-26)23-8-3-2-4-9-23)31(39)24-14-16-37(17-15-24)28-12-6-11-27-29(28)33(41)38(32(27)40)18-13-22-7-5-10-25(34)19-22/h2-12,19,21,24H,13-18,20H2,1H3
• InChIKey: CMLGNPADMLZGJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3837767
• LogD (pH = 7.4): 5.3840046
• Log P: 5.3840075
• 摩尔折射率: 172.622 cm^3
• 极化性: 61.06529 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.5
• LOG S: -7.88
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8