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

• ChemBase编号: 367450
• 分子式: C23H22FN3O4S
• 平均质量: 455.5018832
• 单一同位素质量: 455.13150542
• SMILES: N1(C(=O)c2occc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-12-18(15-6-8-17(24)9-7-15)21(26-23)16-4-2-10-27(13-16)22(29)19-5-3-11-31-19/h3,5-9,11-12,16H,2,4,10,13-14H2,1H3
• InChIKey: JVEXGONLWJNEDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3744133
• LogD (pH = 7.4): 3.374428
• Log P: 3.3744283
• 摩尔折射率: 119.2775 cm^3
• 极化性: 46.32182 Å^3
• 极化表面积: 85.53 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: 2.58
• LOG S: -6.47
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6