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

• ChemBase编号: 583172
• 分子式: C28H30N4O4S
• 平均质量: 518.6272
• 单一同位素质量: 518.19877646
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ncsc2)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C28H30N4O4S/c1-30(16-21-17-37-18-29-21)26(33)20-10-12-31(13-11-20)24-8-4-7-23-25(24)28(35)32(27(23)34)14-9-19-5-3-6-22(15-19)36-2/h3-8,15,17-18,20H,9-14,16H2,1-2H3
• InChIKey: QSDKIIVMXTUXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0585976
• LogD (pH = 7.4): 3.0588605
• Log P: 3.0588639
• 摩尔折射率: 143.7672 cm^3
• 极化性: 53.677006 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.7
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7