1-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 793099
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: N1(C(=O)c2[nH]ccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2
• InChIKey: IQPAZJTZORTLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.758583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3701425
• LogD (pH = 7.4): 3.0115993
• Log P: 3.3714209
• 摩尔折射率: 107.3187 cm^3
• 极化性: 39.27887 Å^3
• 极化表面积: 42.58 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: 1
• Log P: 1.88
• LOG S: -3.77
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4