3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine

• ChemBase编号: 795116
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H28ClN5O/c1-24-13-12-21-6-4-15(5-7-21)14-22-8-10-23(11-9-22)17-3-2-16(18)19-20-17/h2-3,15H,4-14H2,1H3
• InChIKey: QLAWOFOIDNTSMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine
• IUPAC传统名: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine
• 别名: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1629143
• LogD (pH = 7.4): -0.8792097
• Log P: 1.5900776
• 摩尔折射率: 101.7353 cm^3
• 极化性: 37.858505 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.6
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6