N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 330444
• 分子式: C21H36N4OS
• 平均质量: 392.60174
• 单一同位素质量: 392.26098279
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H36N4OS/c1-5-24(21(26)19-15-27-20(22-19)16(2)3)14-17-6-12-25(13-7-17)18-8-10-23(4)11-9-18/h15-18H,5-14H2,1-4H3
• InChIKey: DIKUQCUVZCIUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-isopropyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-2-isopropyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5312788
• LogD (pH = 7.4): -0.20483707
• Log P: 2.5534892
• 摩尔折射率: 113.8771 cm^3
• 极化性: 43.769543 Å^3
• 极化表面积: 39.68 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: 1.6
• LOG S: -2.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4