2-(2-chlorophenoxy)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 838429
• 分子式: C24H31ClN4O3S
• 平均质量: 491.04594
• 单一同位素质量: 490.18053955
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)COc1ccccc1Cl
• InChI: InChI=1S/C24H31ClN4O3S/c1-18-15-26-24(33-14-11-28-9-12-31-13-10-28)27-23(18)19-5-4-8-29(16-19)22(30)17-32-21-7-3-2-6-20(21)25/h2-3,6-7,15,19H,4-5,8-14,16-17H2,1H3
• InChIKey: KPJKSDPKUDXSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chlorophenoxy)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-[(4-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-5-methyl-2-pyrimidinyl)thio]ethyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.578123
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7955308
• LogD (pH = 7.4): 3.5086312
• Log P: 3.5323646
• 摩尔折射率: 132.9671 cm^3
• 极化性: 51.466866 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.1
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8