1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 484567
• 分子式: C24H26F3N3O3
• 平均质量: 461.4767496
• 单一同位素质量: 461.19262637
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(OCCO4)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)OCCO3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O3/c1-31-15-23-28-19-13-17(24(25,26)27)3-4-20(19)30(23)18-6-8-29(9-7-18)14-16-2-5-21-22(12-16)33-11-10-32-21/h2-5,12-13,18H,6-11,14-15H2,1H3
• InChIKey: ZIWLIVBFAHQYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7912201
• LogD (pH = 7.4): 2.577701
• Log P: 3.5743835
• 摩尔折射率: 117.7541 cm^3
• 极化性: 45.661488 Å^3
• 极化表面积: 48.75 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: 4.06
• LOG S: -5.05
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4