4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 825387
• 分子式: C20H25F3N4OS
• 平均质量: 426.4989096
• 单一同位素质量: 426.1701171
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)N1CCSCC1)(F)F
• InChI: InChI=1S/C20H25F3N4OS/c21-20(22,23)16-3-1-2-15(12-16)13-18-24-19(28-25-18)14-26-6-4-17(5-7-26)27-8-10-29-11-9-27/h1-3,12,17H,4-11,13-14H2
• InChIKey: TXZBBNMKCVICDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-[1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]thiomorpholine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.009210264
• LogD (pH = 7.4): 1.7755116
• Log P: 3.4341607
• 摩尔折射率: 110.675 cm^3
• 极化性: 40.90847 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.96
• LOG S: -3.58
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5