2-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 519557
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(n[nH]c2)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24FN5O/c1-30-21-9-8-15(11-18(21)24)22-17(12-25-28-22)14-29-10-4-5-16(13-29)23-26-19-6-2-3-7-20(19)27-23/h2-3,6-9,11-12,16H,4-5,10,13-14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: PNPHCEPLWAYZRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2793455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6169908
• LogD (pH = 7.4): 2.3959498
• Log P: 4.0718656
• 摩尔折射率: 114.7253 cm^3
• 极化性: 45.937237 Å^3
• 极化表面积: 69.83 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.7
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4