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

• ChemBase编号: 425517
• 分子式: C21H24FN3O3S
• 平均质量: 417.4969632
• 单一同位素质量: 417.15224086
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CC)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)CC)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O3S/c1-3-18(26)25-10-4-5-15(12-25)20-17(14-6-8-16(22)9-7-14)11-23-21(24-20)29-13-19(27)28-2/h6-9,11,15H,3-5,10,12-13H2,1-2H3
• InChIKey: RSDCHFFEQGXISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(4-fluorophenyl)-4-(1-propanoylpiperidin-3-yl)pyrimidin-2-yl]sulfanyl}acetate
• IUPAC传统名: methyl 2-{[5-(4-fluorophenyl)-4-(1-propanoylpiperidin-3-yl)pyrimidin-2-yl]sulfanyl}acetate
• 别名: methyl {[5-(4-fluorophenyl)-4-(1-propionyl-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): 3.160528
• LogD (pH = 7.4): 3.1605427
• Log P: 3.160543
• 摩尔折射率: 110.843 cm^3
• 极化性: 43.730625 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.43
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5