3-methoxy-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase编号: 447250
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1nc(ccc1c1ccc(C(N2CCCCC2)C)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14(21-12-4-3-5-13-21)15-6-8-16(9-7-15)17-10-11-18(22-2)20-19-17/h6-11,14H,3-5,12-13H2,1-2H3
• InChIKey: HVTDNDRXTUIAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.750134 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04064169
• LogD (pH = 7.4): 1.2256563
• Log P: 3.4540033
• 摩尔折射率: 90.4088 cm^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.25