4-(1-{4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl}ethyl)morpholine

• ChemBase编号: 680185
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1nc(c2ccc(C(N3CCOCC3)C)cc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H29N5O/c1-17(25-13-15-27-16-14-25)18-3-5-19(6-4-18)20-7-8-21(23-22-20)26-11-9-24(2)10-12-26/h3-8,17H,9-16H2,1-2H3
• InChIKey: BEQQECOUKQWRJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2984709
• LogD (pH = 7.4): 1.8919783
• Log P: 2.4979715
• 摩尔折射率: 111.3568 cm^3
• 极化性: 43.1994 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.71
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4