(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 764185
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)sc(nc1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C14H22N2O3S/c1-10-9-16(6-4-14(10,18)5-7-19-3)13(17)12-8-15-11(2)20-12/h8,10,18H,4-7,9H2,1-3H3/t10-,14-/m1/s1
• InChIKey: PIDDOIHBLSAHSQ-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.080451116
• LogD (pH = 7.4): -0.08033031
• Log P: -0.08032873
• 摩尔折射率: 78.3022 cm^3
• 极化性: 29.94522 Å^3
• 极化表面积: 62.66 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: -0.63
• LOG S: -2.15
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4