4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 770192
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-14(2)20-23-15(3)18(26-20)19(25)22-13-17(16-8-7-9-21-12-16)24-10-5-4-6-11-24/h7-9,12,14,17H,4-6,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: YCBFNTYYVYCSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.846605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.111359
• LogD (pH = 7.4): 2.5759342
• Log P: 2.7723298
• 摩尔折射率: 105.5462 cm^3
• 极化性: 40.53674 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.8
• LOG S: -2.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6