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

• ChemBase编号: 423986
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 466.14748984
• SMILES: N1(C(=O)c2ccncc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccncc1)c1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O3S/c1-32-21(30)15-33-24-27-13-20(16-4-6-19(25)7-5-16)22(28-24)18-3-2-12-29(14-18)23(31)17-8-10-26-11-9-17/h4-11,13,18H,2-3,12,14-15H2,1H3
• InChIKey: ZUILRFZUGYGBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-[1-(pyridine-4-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl {[5-(4-fluorophenyl)-4-(1-isonicotinoyl-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): 3.0936296
• LogD (pH = 7.4): 3.0964727
• Log P: 3.0965092
• 摩尔折射率: 124.7297 cm^3
• 极化性: 48.528103 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: 2.3
• LOG S: -6.25
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 6