2-(3-methyl-1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 617585
• 分子式: C22H28F3N5O
• 平均质量: 435.4858296
• 单一同位素质量: 435.2245952
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C22H28F3N5O/c1-17-7-9-30(26-17)16-21(31)29-8-3-6-20(15-29)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
• InChIKey: QSMWYOACRZGQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.6969492
• LogD (pH = 7.4): 2.359897
• Log P: 2.751166
• 摩尔折射率: 125.0057 cm^3
• 极化性: 42.2062 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: 3.14
• LOG S: -4.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4