1-[1-(3-ethynylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 592598
• 分子式: C25H26F3N3O
• 平均质量: 441.4886496
• 单一同位素质量: 441.20279713
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O/c1-2-19-6-3-7-20(16-19)24(32)31-11-5-10-23(18-31)30-14-12-29(13-15-30)22-9-4-8-21(17-22)25(26,27)28/h1,3-4,6-9,16-17,23H,5,10-15,18H2
• InChIKey: SHDWQOUBDMDTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethynylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3-ethynylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-ethynylbenzoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5396495
• LogD (pH = 7.4): 4.1733336
• Log P: 4.522371
• 摩尔折射率: 117.8547 cm^3
• 极化性: 44.075684 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4