(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

• ChemBase编号: 5791
• 分子式: C22H21F3N4O2S
• 平均质量: 462.4879496
• 单一同位素质量: 462.13373159
• SMILES: c1(cccc(c2cc(N3C[C@@H]([C@H](CC3)c3c(F)cc(F)c(F)c3)N)ncn2)c1)S(=O)(=O)C
• Canonical SMILES: N[C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
• InChIKey: GOBIXGZJSMAOFV-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
• IUPAC传统名: (3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine
• 别名: (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE

登记号

• PubChem SID: 160969218; 99444635
• PubChem CID: 16058650

理论计算性质

JChem

• Acid pKa: 19.688145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18162447
• LogD (pH = 7.4): 1.1795539
• Log P: 3.2210844
• 摩尔折射率: 116.609 cm^3
• 极化性: 45.17063 Å^3
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.52
• LOG S: -4.59
• 溶解度: 1.19e-02 g/l

详细说明

DrugBank - DB08164

Drug information: experimental