2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 637093
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(CC(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)sc(nc1C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H28N2O3S/c1-12-11-20(17(21)10-16-13(2)19-14(3)24-16)7-6-18(12,22)15-4-8-23-9-5-15/h12,15,22H,4-11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: LCBOUQVBSSSQEL-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43812928
• LogD (pH = 7.4): 0.43998566
• Log P: 0.44000944
• 摩尔折射率: 94.3297 cm^3
• 极化性: 36.664024 Å^3
• 极化表面积: 62.66 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: 1.2
• LOG S: -2.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3