3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 767829
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3S/c1-13-17(25-14(2)19-13)18(23)21-7-3-4-15(12-21)5-6-16(22)20-8-10-24-11-9-20/h15H,3-12H2,1-2H3
• InChIKey: LPTSISVXTWMKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-yl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52295905
• LogD (pH = 7.4): 0.5230478
• Log P: 0.52304894
• 摩尔折射率: 97.1256 cm^3
• 极化性: 37.086304 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4