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

• ChemBase编号: 768251
• 分子式: C20H19ClF3N5O
• 平均质量: 437.8459696
• 单一同位素质量: 437.12302259
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19ClF3N5O/c21-16-4-5-18(25-12-16)29-8-6-28(7-9-29)13-19-26-17(27-30-19)11-14-2-1-3-15(10-14)20(22,23)24/h1-5,10,12H,6-9,11,13H2
• InChIKey: BITPXRXRDNBETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.462033
• LogD (pH = 7.4): 4.8605294
• Log P: 4.8688464
• 摩尔折射率: 109.3738 cm^3
• 极化性: 39.664402 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.43
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5