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

• ChemBase编号: 425233
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)c2nnccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccnn1
• InChI: InChI=1S/C14H21N3O3/c1-11-10-17(8-5-14(11,19)6-9-20-2)13(18)12-4-3-7-15-16-12/h3-4,7,11,19H,5-6,8-10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: ZPYHBJYMAJMEKW-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyridazine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyridazine-3-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(3-pyridazinylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8062193
• LogD (pH = 7.4): -0.8062178
• Log P: -0.80621773
• 摩尔折射率: 76.2034 cm^3
• 极化性: 28.588228 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.22
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4