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

• ChemBase编号: 418000
• 分子式: C22H22FN5O3S2
• 平均质量: 487.5701832
• 单一同位素质量: 487.11480981
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)SCC(=O)OC)c3ccc(cc3)F)CCC2)c(nns1)C
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1snnc1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O3S2/c1-13-20(33-27-26-13)21(30)28-9-3-4-15(11-28)19-17(14-5-7-16(23)8-6-14)10-24-22(25-19)32-12-18(29)31-2/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: SAQKHTQHWDGNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1667137
• LogD (pH = 7.4): 3.1667287
• Log P: 3.1667287
• 摩尔折射率: 125.5602 cm^3
• 极化性: 48.20386 Å^3
• 极化表面积: 98.17 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -6.29
• 极化表面积: 98.17 Å^2
• 可自由旋转的化学键: 6