1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 387991
• 分子式: C22H30F3N5
• 平均质量: 421.5023096
• 单一同位素质量: 421.24533065
• SMILES: c1(cn(nc1)CC)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30F3N5/c1-2-30-16-18(14-26-30)15-27-8-4-7-21(17-27)29-11-9-28(10-12-29)20-6-3-5-19(13-20)22(23,24)25/h3,5-6,13-14,16,21H,2,4,7-12,15,17H2,1H3
• InChIKey: ACZGIABLTCIOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): 0.73750925
• LogD (pH = 7.4): 2.5279987
• Log P: 3.799608
• 摩尔折射率: 126.0053 cm^3
• 极化性: 42.44606 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.24
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4