2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trifluoromethyl)pyridine

• ChemBase编号: 457172
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-25-11-10-23-9-7-22-15(23)13-4-3-8-24(12-13)16-14(17(18,19)20)5-2-6-21-16/h2,5-7,9,13H,3-4,8,10-12H2,1H3
• InChIKey: FNIPDOKTOPLRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7373694
• LogD (pH = 7.4): 2.8293273
• Log P: 2.9428282
• 摩尔折射率: 89.5948 cm^3
• 极化性: 32.633984 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: 2.72
• LOG S: -4.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6