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

• ChemBase编号: 656926
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cn(nc1)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C14H23N3O3/c1-11-9-17(6-4-14(11,19)5-7-20-3)13(18)12-8-15-16(2)10-12/h8,10-11,19H,4-7,9H2,1-3H3/t11-,14-/m1/s1
• InChIKey: RXUGCGMYSFYZIC-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-methylpyrazole-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5667794
• LogD (pH = 7.4): -0.56676584
• Log P: -0.5667656
• 摩尔折射率: 87.7724 cm^3
• 极化性: 28.941479 Å^3
• 极化表面积: 67.59 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: -1.15
• LOG S: -1.58
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4