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

• ChemBase编号: 692395
• 分子式: C21H20FN5O3S2
• 平均质量: 473.5436032
• 单一同位素质量: 473.09915975
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)SCC(=O)OC)c3ccc(cc3)F)CCC2)nnsc1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1csnn1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5O3S2/c1-30-18(28)12-31-21-23-9-16(13-4-6-15(22)7-5-13)19(24-21)14-3-2-8-27(10-14)20(29)17-11-32-26-25-17/h4-7,9,11,14H,2-3,8,10,12H2,1H3
• InChIKey: LNIHJQMDHZETNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-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): 3.2887545
• LogD (pH = 7.4): 3.2887695
• Log P: 3.2887695
• 摩尔折射率: 120.8126 cm^3
• 极化性: 46.449627 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: 1.35
• LOG S: -5.8
• 极化表面积: 98.17 Å^2
• 可自由旋转的化学键: 6