3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 460419
• 分子式: C18H27N3O3S2
• 平均质量: 397.55528
• 单一同位素质量: 397.14938374
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)CSc1scc(n1)C
• InChI: InChI=1S/C18H27N3O3S2/c1-14-12-25-18(19-14)26-13-17(23)20-6-4-15(5-7-20)2-3-16(22)21-8-10-24-11-9-21/h12,15H,2-11,13H2,1H3
• InChIKey: QJRKRKYXQFFINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 18.761307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0110844
• LogD (pH = 7.4): 1.0111241
• Log P: 1.0111247
• 摩尔折射率: 104.186 cm^3
• 极化性: 40.436813 Å^3
• 极化表面积: 62.74 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: 1.05
• LOG S: -2.51
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6