2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 663127
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(n(ccn1)CCOC)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-25-11-10-24-9-6-21-16(24)13-4-7-23(8-5-13)15-3-2-14(12-22-15)17(18,19)20/h2-3,6,9,12-13H,4-5,7-8,10-11H2,1H3
• InChIKey: BHSNMYJAPPZVJR-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}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• 别名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6423634
• LogD (pH = 7.4): 2.6506143
• Log P: 2.7869208
• 摩尔折射率: 89.7488 cm^3
• 极化性: 32.633625 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: 2.65
• LOG S: -4.05
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6