5-(4-chlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 499955
• 分子式: C16H20ClN5
• 平均质量: 317.8165
• 单一同位素质量: 317.14072335
• SMILES: n1c(nncc1c1ccc(cc1)Cl)NCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CNc1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-22-9-3-2-4-14(22)10-18-16-20-15(11-19-21-16)12-5-7-13(17)8-6-12/h5-8,11,14H,2-4,9-10H2,1H3,(H,18,20,21)
• InChIKey: FRUYFGJGIHPDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-N-[(1-methyl-2-piperidinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.409128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10077902
• LogD (pH = 7.4): 1.6476876
• Log P: 2.7874277
• 摩尔折射率: 92.1257 cm^3
• 极化性: 35.302006 Å^3
• 极化表面积: 53.94 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: 4.07
• LOG S: -3.54
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4