3-(3-propoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

• ChemBase编号: 389327
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-10-26-15-4-3-9-25(12-15)17-23-16(11-22-24-17)13-5-7-14(8-6-13)18(19,20)21/h5-8,11,15H,2-4,9-10,12H2,1H3
• InChIKey: LNHROOZJSNPYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-propoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• IUPAC传统名: 3-(3-propoxypiperidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
• 别名: 3-(3-propoxy-1-piperidinyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0655446
• LogD (pH = 7.4): 4.0656376
• Log P: 4.065639
• 摩尔折射率: 95.2254 cm^3
• 极化性: 35.443424 Å^3
• 极化表面积: 51.14 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: 4.22
• LOG S: -5.65
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3