methyl 2-{[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate

• ChemBase编号: 699985
• 分子式: C23H23FN4O3S2
• 平均质量: 486.5821232
• 单一同位素质量: 486.11956084
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1csc(n1)C)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O3S2/c1-14-26-19(12-32-14)22(30)28-9-3-4-16(11-28)21-18(15-5-7-17(24)8-6-15)10-25-23(27-21)33-13-20(29)31-2/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
• InChIKey: SADUQGQIJFXNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl [(5-(4-fluorophenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-2-pyrimidinyl)thio]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4818716
• LogD (pH = 7.4): 3.4818892
• Log P: 3.4818895
• 摩尔折射率: 126.1637 cm^3
• 极化性: 49.014996 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -6.96
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 6