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

• ChemBase编号: 341796
• 分子式: C26H25ClN4O3S
• 平均质量: 509.0197
• 单一同位素质量: 508.13358936
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc(cs2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)NCc1scc(n1)C
• InChI: InChI=1S/C26H25ClN4O3S/c1-16-15-35-22(29-16)12-28-24(32)18-4-3-11-30(14-18)21-6-2-5-20-23(21)26(34)31(25(20)33)13-17-7-9-19(27)10-8-17/h2,5-10,15,18H,3-4,11-14H2,1H3,(H,28,32)
• InChIKey: PSHPUIXDTYTJIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5870283
• LogD (pH = 7.4): 3.5872116
• Log P: 3.587215
• 摩尔折射率: 136.7438 cm^3
• 极化性: 51.125214 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -7.13
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6