1-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 374086
• 分子式: C22H28F3N5O
• 平均质量: 435.4858296
• 单一同位素质量: 435.2245952
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5O/c1-2-30-15-17(14-26-30)21(31)29-8-4-7-20(16-29)28-11-9-27(10-12-28)19-6-3-5-18(13-19)22(23,24)25/h3,5-6,13-15,20H,2,4,7-12,16H2,1H3
• InChIKey: HKFWXPQRGWWMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1-ethylpyrazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)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): 1.2607183
• LogD (pH = 7.4): 2.854903
• Log P: 3.1562035
• 摩尔折射率: 126.3344 cm^3
• 极化性: 42.007225 Å^3
• 极化表面积: 44.61 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: 3.01
• LOG S: -5.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3