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

• ChemBase编号: 793915
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(sc2)C)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCc1csc(n1)C
• InChI: InChI=1S/C26H32N4O4S/c1-16-28-18(15-35-16)13-27-23(31)17-6-5-10-29(14-17)21-8-4-7-20-22(21)25(33)30(24(20)32)19-9-11-34-26(2,3)12-19/h4,7-8,15,17,19H,5-6,9-14H2,1-3H3,(H,27,31)
• InChIKey: LUENJXLWNPXFQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9160019
• LogD (pH = 7.4): 1.9170215
• Log P: 1.9170349
• 摩尔折射率: 134.8589 cm^3
• 极化性: 50.6874 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.69
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5