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

• ChemBase编号: 541781
• 分子式: C25H24F3N5O2
• 平均质量: 483.4855696
• 单一同位素质量: 483.18820969
• SMILES: c1(nc2c(n1C1CCN(Cc3cn(nc3)C)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24F3N5O2/c1-31-13-16(12-29-31)14-32-8-6-19(7-9-32)33-21-4-3-18(25(26,27)28)11-20(21)30-24(33)17-2-5-22-23(10-17)35-15-34-22/h2-5,10-13,19H,6-9,14-15H2,1H3
• InChIKey: VOTAGZYXORIJMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2047517
• LogD (pH = 7.4): 3.0125148
• Log P: 4.1881714
• 摩尔折射率: 145.6745 cm^3
• 极化性: 48.251354 Å^3
• 极化表面积: 57.34 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: 7
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.06
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 4