(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 606563
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(n2nccc2)ccc1Cl
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C19H24ClN3O3/c1-14-13-22(10-6-19(14,25)7-11-26-2)18(24)16-12-15(4-5-17(16)20)23-9-3-8-21-23/h3-5,8-9,12,14,25H,6-7,10-11,13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LAIMTXGVVNKJBJ-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

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): 1.6951803
• LogD (pH = 7.4): 1.6952368
• Log P: 1.6952375
• 摩尔折射率: 102.0355 cm^3
• 极化性: 39.291046 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5