4-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 387231
• 分子式: C17H27N3OS2
• 平均质量: 353.54578
• 单一同位素质量: 353.1595545
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C17H27N3OS2/c1-12(2)16-18-13(3)15(23-16)17(21)20-6-4-14(5-7-20)19-8-10-22-11-9-19/h12,14H,4-11H2,1-3H3
• InChIKey: WBNBCQPJNHUDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]thiomorpholine
• 别名: 4-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9460487
• LogD (pH = 7.4): 0.801082
• Log P: 1.9483924
• 摩尔折射率: 98.9671 cm^3
• 极化性: 37.870205 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3