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

• ChemBase编号: 350056
• 分子式: C23H22FN5O3S
• 平均质量: 467.5158832
• 单一同位素质量: 467.14273881
• SMILES: N1(C(=O)c2nccnc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cnccn1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN5O3S/c1-32-20(30)14-33-23-27-11-18(15-4-6-17(24)7-5-15)21(28-23)16-3-2-10-29(13-16)22(31)19-12-25-8-9-26-19/h4-9,11-12,16H,2-3,10,13-14H2,1H3
• InChIKey: MZXZUYPDYXEGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(pyrazine-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl ({5-(4-fluorophenyl)-4-[1-(2-pyrazinylcarbonyl)-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): 2.2646718
• LogD (pH = 7.4): 2.2646868
• Log P: 2.264687
• 摩尔折射率: 122.2008 cm^3
• 极化性: 47.66259 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: 1.34
• LOG S: -5.83
• 极化表面积: 98.17 Å^2
• 可自由旋转的化学键: 6