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

• ChemBase编号: 559530
• 分子式: C24H24N4O3S2
• 平均质量: 480.60236
• 单一同位素质量: 480.12898265
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cscc2)CCC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NCc1cscc1
• InChI: InChI=1S/C24H24N4O3S2/c1-15(22-25-8-11-33-22)28-23(30)18-5-2-6-19(20(18)24(28)31)27-9-3-4-17(13-27)21(29)26-12-16-7-10-32-14-16/h2,5-8,10-11,14-15,17H,3-4,9,12-13H2,1H3,(H,26,29)
• InChIKey: LNRRPDFPBIZVPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2008054
• LogD (pH = 7.4): 3.2010036
• Log P: 3.2010062
• 摩尔折射率: 128.9472 cm^3
• 极化性: 48.010483 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6