(3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 406760
• 分子式: C14H20ClFN2O2
• 平均质量: 302.7722032
• 单一同位素质量: 302.11973379
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ncc(cc1F)Cl
• InChI: InChI=1S/C14H20ClFN2O2/c1-10-9-18(5-3-14(10,19)4-6-20-2)13-12(16)7-11(15)8-17-13/h7-8,10,19H,3-6,9H2,1-2H3/t10-,14-/m1/s1
• InChIKey: ZNKRLSQUIJICCP-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.40409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9387997
• LogD (pH = 7.4): 1.9389554
• Log P: 1.9389575
• 摩尔折射率: 77.6036 cm^3
• 极化性: 29.358616 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.04
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4