{3-propyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 785520
• 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(CO)(CCC1)CCC)c2)C(F)(F)F
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-2-6-17(11-25)7-3-8-24(10-17)15(26)12-4-5-13-14(9-12)23-16(22-13)18(19,20)21/h4-5,9,25H,2-3,6-8,10-11H2,1H3,(H,22,23)
• InChIKey: QOFBYHKRWVGCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-3-yl}methanol
• 别名: (3-propyl-1-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.735144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0142126
• LogD (pH = 7.4): 2.9974225
• Log P: 3.0145957
• 摩尔折射率: 91.2796 cm^3
• 极化性: 35.00625 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5