3-(4-hydroxyphenyl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylpropan-1-one

• ChemBase编号: 835145
• 分子式: C30H30F3N3O3
• 平均质量: 537.5727096
• 单一同位素质量: 537.2239265
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(Cc3ccc(cc3)O)c3ccccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(c1ccccc1)Cc1ccc(cc1)O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C30H30F3N3O3/c1-39-19-28-34-26-18-22(30(31,32)33)9-12-27(26)36(28)23-13-15-35(16-14-23)29(38)25(21-5-3-2-4-6-21)17-20-7-10-24(37)11-8-20/h2-12,18,23,25,37H,13-17,19H2,1H3
• InChIKey: AXZQBKXVPFSBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylpropan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylpropan-1-one
• 别名: 4-(3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}-3-oxo-2-phenylpropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.5047655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1863713
• LogD (pH = 7.4): 5.212043
• Log P: 5.2158055
• 摩尔折射率: 142.4286 cm^3
• 极化性: 54.948402 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.91
• LOG S: -7.38
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6