(3R,4R)-1-(dimethyl-1,3-thiazol-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 839709
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(nc(c(s1)C)C)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1sc(nc1C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H26N2O2S/c1-11-10-18(15-17-12(2)13(3)21-15)7-6-16(11,19)14-4-8-20-9-5-14/h11,14,19H,4-10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: INDCXISYZAOAAO-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3400152
• LogD (pH = 7.4): 2.3444452
• Log P: 2.3445022
• 摩尔折射率: 86.1399 cm^3
• 极化性: 32.88597 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.93
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2