methyl 1-(2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}acetyl)piperidine-2-carboxylate

• ChemBase编号: 464964
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: N1(C(=O)COc2nnc(N3CCN(CC3)C3CCCCC3)cc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)COc1ccc(nn1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H35N5O4/c1-31-23(30)19-9-5-6-12-28(19)22(29)17-32-21-11-10-20(24-25-21)27-15-13-26(14-16-27)18-7-3-2-4-8-18/h10-11,18-19H,2-9,12-17H2,1H3
• InChIKey: YOFPTOGSWMQKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}acetyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(2-{[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxy}acetyl)piperidine-2-carboxylate
• 别名: methyl 1-({[6-(4-cyclohexyl-1-piperazinyl)-3-pyridazinyl]oxy}acetyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.399141
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.54996175
• LogD (pH = 7.4): 1.1919205
• Log P: 2.3660738
• 摩尔折射率: 122.7887 cm^3
• 极化性: 46.710903 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.14
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6