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

• ChemBase编号: 397934
• 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)CCc3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c1-16-29-20-15-18(25(26,27)28)6-7-21(20)31(16)19-10-12-30(13-11-19)24(32)9-5-17-4-8-22(33-2)23(14-17)34-3/h4,6-8,14-15,19H,5,9-13H2,1-3H3
• InChIKey: AKKLXAPWIPJZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-piperidinyl}-2-methyl-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): 3.1746867
• LogD (pH = 7.4): 3.6873937
• Log P: 3.7013597
• 摩尔折射率: 122.2512 cm^3
• 极化性: 47.227715 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -6.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4