(2E)-3-(4-fluorophenyl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 418746
• 分子式: C25H31FN4O2S
• 平均质量: 470.6026432
• 单一同位素质量: 470.21517547
• SMILES: N1(C(=O)/C=C/c2ccc(F)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C25H31FN4O2S/c1-19-17-27-25(33-16-13-29-11-14-32-15-12-29)28-24(19)21-3-2-10-30(18-21)23(31)9-6-20-4-7-22(26)8-5-20/h4-9,17,21H,2-3,10-16,18H2,1H3/b9-6+
• InChIKey: FFGWDQHNJLHVSI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-fluorophenyl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(4-fluorophenyl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• 别名: 4-{2-[(4-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-3-piperidinyl}-5-methyl-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1767159
• LogD (pH = 7.4): 3.889817
• Log P: 3.9135504
• 摩尔折射率: 132.8328 cm^3
• 极化性: 50.214573 Å^3
• 极化表面积: 58.56 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: 3.76
• LOG S: -5.41
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7