2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase编号: 555211
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: c1(N2CCC(c3n(ccn3)CCOC)CC2)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c1-13-11-15(18(19,20)21)12-16(23-13)24-6-3-14(4-7-24)17-22-5-8-25(17)9-10-26-2/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: ZTSPUJSJHDUICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-6-methyl-4-(trifluoromethyl)pyridine
• 别名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methyl-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6670244
• LogD (pH = 7.4): 2.670553
• Log P: 2.9182909
• 摩尔折射率: 94.3403 cm^3
• 极化性: 34.37984 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.78
• LOG S: -4.26
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6