(3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 366402
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c1-11-9-19(14(20)13-10-23-15(17-2)18-13)6-5-16(11,21)12-3-7-22-8-4-12/h10-12,21H,3-9H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: SOSYORNWQAABGF-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.266374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6158404
• LogD (pH = 7.4): 0.615848
• Log P: 0.6158482
• 摩尔折射率: 90.7571 cm^3
• 极化性: 34.11673 Å^3
• 极化表面积: 74.69 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: 2
• Log P: -0.72
• LOG S: -2.37
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3