N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine

• ChemBase编号: 499198
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: N1(CC(Nc2nnc(cc2)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H21ClN4/c1-13-4-9-17(21-20-13)19-16-3-2-10-22(12-16)11-14-5-7-15(18)8-6-14/h4-9,16H,2-3,10-12H2,1H3,(H,19,21)
• InChIKey: ZAVABWAERLXVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylpyridazin-3-amine
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.222681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6079067
• LogD (pH = 7.4): 2.3162453
• Log P: 2.787136
• 摩尔折射率: 93.5109 cm^3
• 极化性: 34.745876 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.75
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4