3-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridazine

• ChemBase编号: 518137
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: N1(c2nnc(cc2)C)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H29N5/c1-14-4-5-17(19-18-14)22-8-6-16(7-9-22)15(2)21-12-10-20(3)11-13-21/h4-5,15-16H,6-13H2,1-3H3
• InChIKey: OBJORVRCNSNYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0487943
• LogD (pH = 7.4): -0.72479546
• Log P: 1.3607764
• 摩尔折射率: 93.836 cm^3
• 极化性: 35.145935 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.88
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3