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

• ChemBase编号: 520348
• 分子式: C23H27F3N4O2
• 平均质量: 448.4812896
• 单一同位素质量: 448.20861078
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N4O2/c24-23(25,26)17-3-1-4-18(13-17)28-9-11-29(12-10-28)19-5-2-8-30(15-19)22(31)20-14-21(32-27-20)16-6-7-16/h1,3-4,13-14,16,19H,2,5-12,15H2
• InChIKey: KRBQNASIQIUOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-cyclopropyl-3-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): 2.007313
• LogD (pH = 7.4): 3.5180244
• Log P: 3.745262
• 摩尔折射率: 116.0955 cm^3
• 极化性: 42.355827 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: 2.91
• LOG S: -5.48
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4