1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 616158
• 分子式: C25H25ClF3N3O3
• 平均质量: 507.9325096
• 单一同位素质量: 507.15365402
• SMILES: c1(nc2c(n1C1CCN(Cc3c(cc4c(c3)OCO4)Cl)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C25H25ClF3N3O3/c26-18-12-23-22(34-14-35-23)10-15(18)13-31-7-5-17(6-8-31)32-20-4-3-16(25(27,28)29)11-19(20)30-24(32)21-2-1-9-33-21/h3-4,10-12,17,21H,1-2,5-9,13-14H2
• InChIKey: AGKXJWZHQVNWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-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): 2.7889132
• LogD (pH = 7.4): 4.484522
• Log P: 4.906283
• 摩尔折射率: 124.6547 cm^3
• 极化性: 48.703712 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.74
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4