2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 414512
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1c(scc1C(=O)N)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4OS/c19-17(23)16-12-24-18(20-16)22-9-7-21(8-10-22)15-6-5-13-3-1-2-4-14(13)11-15/h1-4,12,15H,5-11H2,(H2,19,23)
• InChIKey: GHNVYNOMEUZPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6404557
• LogD (pH = 7.4): 2.3991742
• Log P: 3.0653012
• 摩尔折射率: 96.8732 cm^3
• 极化性: 36.33046 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3