(3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 344571
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCc1nc(sc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H30N2O2S/c1-4-16-17(23-14(3)19-16)12-20-8-7-18(21,13(2)11-20)15-5-9-22-10-6-15/h13,15,21H,4-12H2,1-3H3/t13-,18+/m1/s1
• InChIKey: YGBJXPONFWKWOY-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3341105
• LogD (pH = 7.4): 0.310031
• Log P: 1.8037843
• 摩尔折射率: 94.5761 cm^3
• 极化性: 36.94513 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 1.72
• LOG S: -2.13
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4