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

• ChemBase编号: 606080
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(Cc2cc(OC)ccc2)CC(Nc2nnc(cc2)C)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)Nc1ccc(nn1)C
• InChI: InChI=1S/C18H24N4O/c1-14-8-9-18(21-20-14)19-16-6-4-10-22(13-16)12-15-5-3-7-17(11-15)23-2/h3,5,7-9,11,16H,4,6,10,12-13H2,1-2H3,(H,19,21)
• InChIKey: ZEZXBFQQNOAGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.222681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61694825
• LogD (pH = 7.4): 1.1622661
• Log P: 2.0254202
• 摩尔折射率: 95.1693 cm^3
• 极化性: 35.40586 Å^3
• 极化表面积: 50.28 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: 1.96
• LOG S: -2.14
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5