(3R,4R)-4-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3-methylpiperidin-4-ol

• ChemBase编号: 541894
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1(c2cc(ncn2)OC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ncnc(c1)OC
• InChI: InChI=1S/C14H23N3O3/c1-11-9-17(6-4-14(11,18)5-7-19-2)12-8-13(20-3)16-10-15-12/h8,10-11,18H,4-7,9H2,1-3H3/t11-,14-/m1/s1
• InChIKey: IKYKVBZPBGWRMZ-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-1-(6-methoxypyrimidin-4-yl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-(6-methoxy-4-pyrimidinyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8533519
• LogD (pH = 7.4): 0.9222051
• Log P: 0.9231592
• 摩尔折射率: 78.1803 cm^3
• 极化性: 29.383133 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.11
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5