1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 610712
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H29F3N4O/c1-16-13-17(2)27-21(16)22(31)30-8-4-7-20(15-30)29-11-9-28(10-12-29)19-6-3-5-18(14-19)23(24,25)26/h3,5-6,13-14,20,27H,4,7-12,15H2,1-2H3
• InChIKey: SUPRIRAIXCXYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 15.075935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0420713
• LogD (pH = 7.4): 3.699934
• Log P: 4.0844035
• 摩尔折射率: 117.5096 cm^3
• 极化性: 42.784424 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: 3.86
• LOG S: -6.52
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3