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

• ChemBase编号: 430557
• 分子式: C24H24F3N5
• 平均质量: 439.4760696
• 单一同位素质量: 439.19838045
• SMILES: c1(nc2c(n1C1CCN(Cc3n(c4ncccc4)ccc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: Cc1nc2c(n1C1CCN(CC1)Cc1cccn1c1ccccn1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H24F3N5/c1-17-29-21-15-18(24(25,26)27)7-8-22(21)32(17)19-9-13-30(14-10-19)16-20-5-4-12-31(20)23-6-2-3-11-28-23/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3
• InChIKey: CSQAVBQZSJKIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1651471
• LogD (pH = 7.4): 3.2905073
• Log P: 4.493677
• 摩尔折射率: 128.1298 cm^3
• 极化性: 45.088345 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.5
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4