1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 717603
• 分子式: C23H29F3N4O2
• 平均质量: 450.4971696
• 单一同位素质量: 450.22426085
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H29F3N4O2/c1-16(2)20-14-21(32-27-20)22(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(13-18)23(24,25)26/h3,5-6,13-14,16,19H,4,7-12,15H2,1-2H3
• InChIKey: BTKHHRSABYTGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4188478
• LogD (pH = 7.4): 3.8522506
• Log P: 4.0309744
• 摩尔折射率: 117.7948 cm^3
• 极化性: 43.059673 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.56
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3