N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 747489
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: C(=O)(N1CCN(c2nccs2)CC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H20N4OS/c22-16(19-15-6-2-4-13-3-1-5-14(13)15)20-8-10-21(11-9-20)17-18-7-12-23-17/h2,4,6-7,12H,1,3,5,8-11H2,(H,19,22)
• InChIKey: BGYLNHFMAWBEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4119892
• LogD (pH = 7.4): 3.4137087
• Log P: 3.4137309
• 摩尔折射率: 93.5026 cm^3
• 极化性: 34.29675 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2