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

• ChemBase编号: 325275
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H28N4O3S/c1-12(2)17-19-13(3)15(26-17)16(23)20-14-4-6-21(7-5-14)18(24)22-8-10-25-11-9-22/h12,14H,4-11H2,1-3H3,(H,20,23)
• InChIKey: HVLQKBFLPWTNQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48570022
• LogD (pH = 7.4): 0.48575717
• Log P: 0.485758
• 摩尔折射率: 100.5261 cm^3
• 极化性: 38.242744 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3