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

• ChemBase编号: 435028
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(nc(c2cc(Cl)ccc2)cnn1)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)c1nncc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H23ClN4O/c1-13(2)9-18(25)15-6-4-8-24(12-15)19-22-17(11-21-23-19)14-5-3-7-16(20)10-14/h3,5,7,10-11,13,15H,4,6,8-9,12H2,1-2H3
• InChIKey: LSSRZQPGDBGKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.658188
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4845877
• LogD (pH = 7.4): 4.4846816
• Log P: 4.484683
• 摩尔折射率: 102.0847 cm^3
• 极化性: 39.36974 Å^3
• 极化表面积: 58.98 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: 4.43
• LOG S: -5.31
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4