1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 586799
• 分子式: C23H29F3N4
• 平均质量: 418.4983696
• 单一同位素质量: 418.23443161
• SMILES: C(c1cc(N2CCN(C3CN(Cc4nc(ccc4)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N4/c1-18-5-2-7-20(27-18)16-28-10-4-9-22(17-28)30-13-11-29(12-14-30)21-8-3-6-19(15-21)23(24,25)26/h2-3,5-8,15,22H,4,9-14,16-17H2,1H3
• InChIKey: BMQMRVBRFHXKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(6-methyl-2-pyridinyl)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): 1.1060997
• LogD (pH = 7.4): 2.9390123
• Log P: 4.0101094
• 摩尔折射率: 114.2657 cm^3
• 极化性: 42.87035 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.36
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4