2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 630316
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-10-8-18(14-17-12(9-22-14)13(16)19)5-4-15(10,20)11-2-6-21-7-3-11/h9-11,20H,2-8H2,1H3,(H2,16,19)/t10-,15+/m1/s1
• InChIKey: NKUKWPHHYBTXSX-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9425125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8037606
• LogD (pH = 7.4): 0.8037618
• Log P: 0.8037618
• 摩尔折射率: 85.1985 cm^3
• 极化性: 32.288662 Å^3
• 极化表面积: 88.68 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: -0.68
• LOG S: -2.3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3