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

• ChemBase编号: 433694
• 分子式: C25H25ClF3N3O3
• 平均质量: 507.9325096
• 单一同位素质量: 507.15365402
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(Cl)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C25H25ClF3N3O3/c26-17-4-6-19(7-5-17)35-15-23(33)31-11-9-18(10-12-31)32-21-8-3-16(25(27,28)29)14-20(21)30-24(32)22-2-1-13-34-22/h3-8,14,18,22H,1-2,9-13,15H2
• InChIKey: ZJZVUTQLPASJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.58545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.277536
• LogD (pH = 7.4): 4.302052
• Log P: 4.3023744
• 摩尔折射率: 124.5085 cm^3
• 极化性: 48.525757 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5