4-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazin-3-yl)thiomorpholine

• ChemBase编号: 579524
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: n1nc(c2ccc(C(N3CCCCC3)C)cc2)ccc1N1CCSCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)N1CCSCC1)N1CCCCC1
• InChI: InChI=1S/C21H28N4S/c1-17(24-11-3-2-4-12-24)18-5-7-19(8-6-18)20-9-10-21(23-22-20)25-13-15-26-16-14-25/h5-10,17H,2-4,11-16H2,1H3
• InChIKey: CCRQMMPEUQLACH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6606043
• LogD (pH = 7.4): 1.8420333
• Log P: 4.0808773
• 摩尔折射率: 113.7343 cm^3
• 极化性: 44.069904 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: 2.77
• LOG S: -3.25
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4