3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 565875
• 分子式: C14H23ClN4O3
• 平均质量: 330.81042
• 单一同位素质量: 330.1458683
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C)Cl
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H23ClN4O3/c1-10-9-19(7-5-14(10,21)6-8-22-2)12(20)4-3-11-16-13(15)18-17-11/h10,21H,3-9H2,1-2H3,(H,16,17,18)/t10-,14-/m1/s1
• InChIKey: MVCZDSBOHFQNNJ-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17863087
• LogD (pH = 7.4): -0.22061707
• Log P: -0.1780664
• 摩尔折射率: 85.3069 cm^3
• 极化性: 32.27288 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.2
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6