2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 642558
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-25-10-9-23-8-6-20-14(23)12-3-2-7-24(11-12)15-21-5-4-13(22-15)16(17,18)19/h4-6,8,12H,2-3,7,9-11H2,1H3
• InChIKey: PMQBHQNGESLFMD-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}-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-4-(trifluoromethyl)pyrimidine
• 别名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7830396
• LogD (pH = 7.4): 2.5988834
• Log P: 2.707169
• 摩尔折射率: 87.6765 cm^3
• 极化性: 31.82112 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6