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

• ChemBase编号: 436411
• 分子式: C22H25F3N4O
• 平均质量: 418.4553096
• 单一同位素质量: 418.1980461
• SMILES: N1(C(=O)c2ncccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O/c23-22(24,25)17-5-3-6-18(15-17)27-11-13-28(14-12-27)19-7-4-10-29(16-19)21(30)20-8-1-2-9-26-20/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2
• InChIKey: NGFOFUIIUVICLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6786778
• LogD (pH = 7.4): 3.255928
• Log P: 3.5397134
• 摩尔折射率: 110.1535 cm^3
• 极化性: 40.661415 Å^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.94