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

• ChemBase编号: 686052
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)CCc1ccc(cc1)OC)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c1-33-16-23-29-21-15-18(25(26,27)28)6-9-22(21)31(23)19-11-13-30(14-12-19)24(32)10-5-17-3-7-20(34-2)8-4-17/h3-4,6-9,15,19H,5,10-14,16H2,1-2H3
• InChIKey: UASFYZBMKCWAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
• 别名: 2-(methoxymethyl)-1-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6555176
• LogD (pH = 7.4): 3.6845257
• Log P: 3.6849093
• 摩尔折射率: 122.2414 cm^3
• 极化性: 47.315693 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -5.95
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5