(3R,4R)-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 448813
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: n1c(sc(c1C)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C15H26N2O2S/c1-11-9-17(7-5-15(11,18)6-8-19-4)10-14-16-12(2)13(3)20-14/h11,18H,5-10H2,1-4H3/t11-,15-/m1/s1
• InChIKey: NHJFVHOVMKNNKR-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1055664
• LogD (pH = 7.4): 0.62198716
• Log P: 1.1579689
• 摩尔折射率: 82.7231 cm^3
• 极化性: 32.156506 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.01
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5