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

• ChemBase编号: 662704
• 分子式: C25H28FN3O3S
• 平均质量: 469.5715232
• 单一同位素质量: 469.18354099
• SMILES: N1(C(=O)C2=CCCCC2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)C1=CCCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3S/c1-32-22(30)16-33-25-27-14-21(17-9-11-20(26)12-10-17)23(28-25)19-8-5-13-29(15-19)24(31)18-6-3-2-4-7-18/h6,9-12,14,19H,2-5,7-8,13,15-16H2,1H3
• InChIKey: SJVHNNYONBWKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl}sulfanyl)acetate
• 别名: methyl {[4-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-5-(4-fluorophenyl)-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): 4.42388
• LogD (pH = 7.4): 4.423897
• Log P: 4.4238973
• 摩尔折射率: 128.2942 cm^3
• 极化性: 50.116875 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: 4.43
• LOG S: -6.92
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6