N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazin-3-amine

• ChemBase编号: 740513
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1nc(c2ccc(C(N3CCCCC3)C)cc2)ccc1N(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)N(C)C)N1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-15(23-13-5-4-6-14-23)16-7-9-17(10-8-16)18-11-12-19(21-20-18)22(2)3/h7-12,15H,4-6,13-14H2,1-3H3
• InChIKey: PVVNGBCZMPPCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazin-3-amine
• 别名: N,N-dimethyl-6-[4-(1-piperidin-1-ylethyl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29828817
• LogD (pH = 7.4): 1.4805627
• Log P: 3.7197185
• 摩尔折射率: 98.3742 cm^3
• 极化性: 38.07168 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.08
• LOG S: -3.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4