2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

• ChemBase编号: 788770
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2cc(C(F)(F)F)ccn2)CCC1
• Canonical SMILES: FC(c1ccnc(c1)N1CCCC(C1)c1nccn1Cc1ccncc1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)17-5-8-25-18(12-17)27-10-1-2-16(14-27)19-26-9-11-28(19)13-15-3-6-24-7-4-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: KAHBTDUSUDJWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6599512
• LogD (pH = 7.4): 3.3663993
• Log P: 3.4966044
• 摩尔折射率: 101.007 cm^3
• 极化性: 36.865368 Å^3
• 极化表面积: 46.84 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: 2.62
• LOG S: -2.96
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5