methyl 4-{3-[5-(4-fluorophenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 395004
• 分子式: C23H26FN3O5S
• 平均质量: 475.5330432
• 单一同位素质量: 475.15772017
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)c1nc(SCC(=O)OC)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O5S/c1-31-20(29)10-9-19(28)27-11-3-4-16(13-27)22-18(15-5-7-17(24)8-6-15)12-25-23(26-22)33-14-21(30)32-2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3
• InChIKey: WNHJYZFIIZMXAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.430749
• LogD (pH = 7.4): 2.4307637
• Log P: 2.430764
• 摩尔折射率: 121.8785 cm^3
• 极化性: 48.22184 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.79
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 8