2-(1H-1,3-benzodiazol-1-yl)-1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 594766
• 分子式: C26H24F3N5O2
• 平均质量: 495.4962696
• 单一同位素质量: 495.18820969
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)Cn2cnc3c2cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)Cn1cnc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O2/c1-36-19-6-4-5-18(13-19)20-14-30-25(26(27,28)29)32-24(20)17-9-11-33(12-10-17)23(35)15-34-16-31-21-7-2-3-8-22(21)34/h2-8,13-14,16-17H,9-12,15H2,1H3
• InChIKey: XGLWQESNGHHFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9508328
• LogD (pH = 7.4): 4.229191
• Log P: 4.2347236
• 摩尔折射率: 127.8514 cm^3
• 极化性: 50.221546 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.26
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4