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

• ChemBase编号: 329785
• 分子式: C21H28F3N5
• 平均质量: 407.4757296
• 单一同位素质量: 407.22968058
• SMILES: c1(cn(nc1)C)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N5/c1-26-14-17(13-25-26)15-27-7-3-6-20(16-27)29-10-8-28(9-11-29)19-5-2-4-18(12-19)21(22,23)24/h2,4-5,12-14,20H,3,6-11,15-16H2,1H3
• InChIKey: CBAVPJWUJZODOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-methyl-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): 0.34945953
• LogD (pH = 7.4): 2.135004
• Log P: 3.4428
• 摩尔折射率: 121.2567 cm^3
• 极化性: 40.616116 Å^3
• 极化表面积: 27.54 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: 3.21
• LOG S: -3.82
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4