(3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 319262
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)nc(c2cc(Cl)ccc2)ccn1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-17(23)7-9-21(11-15(17)22)16-19-8-6-14(20-16)12-4-3-5-13(18)10-12/h3-6,8,10,15,22-23H,2,7,9,11H2,1H3/t15-,17-/m1/s1
• InChIKey: AMWCKTNHOWOVJY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.898516
• LogD (pH = 7.4): 2.9044726
• Log P: 2.9045496
• 摩尔折射率: 90.6495 cm^3
• 极化性: 35.889847 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.59
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3