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

• ChemBase编号: 641792
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1nncc(n1)c1cccc(c1)F)O)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)10-18(25)14-6-8-24(9-7-14)19-22-17(12-21-23-19)15-4-3-5-16(20)11-15/h3-5,11-14,18,25H,6-10H2,1-2H3
• InChIKey: ZOWPRIGZBHKHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4818397
• LogD (pH = 7.4): 3.4819176
• Log P: 3.4819186
• 摩尔折射率: 98.5755 cm^3
• 极化性: 37.70466 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 3.55
• LOG S: -5.38
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4