1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 445035
• 分子式: C24H34F3N5
• 平均质量: 449.5554696
• 单一同位素质量: 449.27663077
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H34F3N5/c1-2-3-9-23-28-16-20(29-23)17-30-10-5-8-22(18-30)32-13-11-31(12-14-32)21-7-4-6-19(15-21)24(25,26)27/h4,6-7,15-16,22H,2-3,5,8-14,17-18H2,1H3,(H,28,29)
• InChIKey: YPWYYDVXMRMLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.28664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1232865
• LogD (pH = 7.4): 3.5899353
• Log P: 4.6906796
• 摩尔折射率: 123.0555 cm^3
• 极化性: 46.1192 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.55
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5