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

• ChemBase编号: 612508
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1nc(c2ccc(C(N3CCOCC3)C)cc2)ccc1N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)N1CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O/c1-16(23-12-14-25-15-13-23)17-4-6-18(7-5-17)19-8-9-20(22-21-19)24-10-2-3-11-24/h4-9,16H,2-3,10-15H2,1H3
• InChIKey: COYZTFHQRQBQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1177859
• LogD (pH = 7.4): 2.7349417
• Log P: 3.0566492
• 摩尔折射率: 102.8477 cm^3
• 极化性: 39.831573 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.26
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4