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

• ChemBase编号: 433899
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: n1c(csc1CC)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1csc(n1)CC
• InChI: InChI=1S/C15H26N2O2S/c1-4-14-16-13(11-20-14)10-17-7-5-15(18,6-8-19-3)12(2)9-17/h11-12,18H,4-10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: YIGJWBSNRLUJNW-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.556412
• LogD (pH = 7.4): 0.97198004
• Log P: 1.212644
• 摩尔折射率: 82.2937 cm^3
• 极化性: 32.23533 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.07
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6