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

• ChemBase编号: 828393
• 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)cccc2N1CCC(C(=O)N(Cc2ncsc2)C)CC1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1cscn1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C24H24N4O3S2/c1-26(12-17-14-32-15-25-17)22(29)16-7-9-27(10-8-16)20-6-2-5-19-21(20)24(31)28(23(19)30)13-18-4-3-11-33-18/h2-6,11,14-16H,7-10,12-13H2,1H3
• InChIKey: YURUHAHPXXIRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(2-thienylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.840491
• LogD (pH = 7.4): 2.8407521
• Log P: 2.8407555
• 摩尔折射率: 129.4389 cm^3
• 极化性: 48.010532 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 2.58
• LOG S: -4.9
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6