5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 548257
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC(CCC1)CCCOC)c2)C(F)(F)F
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-26-9-3-5-12-4-2-8-24(11-12)16(25)13-6-7-14-15(10-13)23-17(22-14)18(19,20)21/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,22,23)
• InChIKey: IYRVTFLNFYUGHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(3-methoxypropyl)piperidine-1-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 5-{[3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.735313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1234307
• LogD (pH = 7.4): 3.106647
• Log P: 3.1238139
• 摩尔折射率: 91.7867 cm^3
• 极化性: 35.07425 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6