N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 369766
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C22H30N4OS/c1-4-23-22-24-15(2)20(28-22)21(27)25(3)18-10-7-11-26(14-18)19-12-16-8-5-6-9-17(16)13-19/h5-6,8-9,18-19H,4,7,10-14H2,1-3H3,(H,23,24)
• InChIKey: SAGPLZVRWTWMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(ethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.341804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5371208
• LogD (pH = 7.4): 2.3049254
• Log P: 3.3046756
• 摩尔折射率: 116.5072 cm^3
• 极化性: 43.607796 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3