1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 835712
• 分子式: C24H29F3N4O2S
• 平均质量: 494.5728696
• 单一同位素质量: 494.19633185
• SMILES: c1(CC(=O)N2CC(c3nc(ncc3C)SCCN3CCOCC3)CCC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H29F3N4O2S/c1-16-14-28-24(34-12-9-30-7-10-33-11-8-30)29-23(16)17-3-2-6-31(15-17)21(32)13-18-19(25)4-5-20(26)22(18)27/h4-5,14,17H,2-3,6-13,15H2,1H3
• InChIKey: PPMRFNBCCUXOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
• 别名: 4-{2-[(5-methyl-4-{1-[(2,3,6-trifluorophenyl)acetyl]-3-piperidinyl}-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): 2.9370282
• LogD (pH = 7.4): 3.6501286
• Log P: 3.673862
• 摩尔折射率: 127.5713 cm^3
• 极化性: 47.987614 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: 4.8
• LOG S: -4.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7