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

• ChemBase编号: 849516
• 分子式: C25H25ClF3N3O2
• 平均质量: 491.9331096
• 单一同位素质量: 491.1587394
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3ccc(Cl)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C25H25ClF3N3O2/c26-18-6-3-16(4-7-18)14-23(33)31-11-9-19(10-12-31)32-21-8-5-17(25(27,28)29)15-20(21)30-24(32)22-2-1-13-34-22/h3-8,15,19,22H,1-2,9-14H2
• InChIKey: WIMOFZMVRVYJHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.594972
• LogD (pH = 7.4): 4.6194882
• Log P: 4.6198106
• 摩尔折射率: 123.2683 cm^3
• 极化性: 47.804356 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -7.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4