(3R,4R)-1-(5-chloropyridin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 844182
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N1(c2ncc(cc2)Cl)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Clc1ccc(nc1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H23ClN2O2/c1-12-11-19(15-3-2-14(17)10-18-15)7-6-16(12,20)13-4-8-21-9-5-13/h2-3,10,12-13,20H,4-9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: HZNXFRKIHDGIJL-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloropyridin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-chloropyridin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-chloro-2-pyridinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1713126
• LogD (pH = 7.4): 2.2046154
• Log P: 2.205058
• 摩尔折射率: 84.7718 cm^3
• 极化性: 32.568672 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2