1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase编号: 421206
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)c1nncc(n1)c1ccc(cc1)F)O)C
• InChI: InChI=1S/C18H23FN4O/c1-12(2)17(24)14-7-9-23(10-8-14)18-21-16(11-20-22-18)13-3-5-15(19)6-4-13/h3-6,11-12,14,17,24H,7-10H2,1-2H3
• InChIKey: MWPPDCKDBFIKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1151896
• LogD (pH = 7.4): 3.115302
• Log P: 3.1153035
• 摩尔折射率: 93.8975 cm^3
• 极化性: 35.861137 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.99
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3