5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 335939
• 分子式: C26H23F4N5
• 平均质量: 481.4879328
• 单一同位素质量: 481.18895864
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2n(c3ncccc3)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccn1c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C26H23F4N5/c27-20-6-3-5-19(15-20)22-16-32-25(26(28,29)30)33-24(22)18-9-13-34(14-10-18)17-21-7-4-12-35(21)23-8-1-2-11-31-23/h1-8,11-12,15-16,18H,9-10,13-14,17H2
• InChIKey: UJBWKPLOPMXGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• 别名: 5-(3-fluorophenyl)-4-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0557296
• LogD (pH = 7.4): 4.8399677
• Log P: 5.9534106
• 摩尔折射率: 136.4264 cm^3
• 极化性: 47.8732 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -6.97
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5