5-(3-fluorophenyl)-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 536617
• 分子式: C22H21F4N3O
• 平均质量: 419.4152528
• 单一同位素质量: 419.16207519
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2oc(cc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(o1)C)C(F)(F)F
• InChI: InChI=1S/C22H21F4N3O/c1-14-5-6-18(30-14)13-29-9-7-15(8-10-29)20-19(16-3-2-4-17(23)11-16)12-27-21(28-20)22(24,25)26/h2-6,11-12,15H,7-10,13H2,1H3
• InChIKey: RJSVBPWDDUAQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 5-(3-fluorophenyl)-4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-2-(trifluoromethyl)pyrimidine
• 别名: 5-(3-fluorophenyl)-4-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0685835
• LogD (pH = 7.4): 3.8468556
• Log P: 4.986232
• 摩尔折射率: 106.1805 cm^3
• 极化性: 40.159184 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.29
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4