3-methyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridazine

• ChemBase编号: 486186
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(c2nnc(cc2)C)CCC(CN2CCCCC2)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C16H26N4/c1-14-5-6-16(18-17-14)20-11-7-15(8-12-20)13-19-9-3-2-4-10-19/h5-6,15H,2-4,7-13H2,1H3
• InChIKey: BWLSOHZQILFPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridazine
• 别名: 3-methyl-6-[4-(1-piperidinylmethyl)-1-piperidinyl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5566335
• LogD (pH = 7.4): -0.81909806
• Log P: 1.947448
• 摩尔折射率: 85.5091 cm^3
• 极化性: 31.776905 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.03
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3