5-(4-methoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine

• ChemBase编号: 574798
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-27-19-7-5-17(6-8-19)20-16-22-24-21(23-20)26-10-3-2-4-18(26)9-11-25-12-14-28-15-13-25/h5-8,16,18H,2-4,9-15H2,1H3
• InChIKey: NTQZKYMCRCMOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(4-methoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(4-methoxyphenyl)-3-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0124923
• LogD (pH = 7.4): 2.362598
• Log P: 2.5024369
• 摩尔折射率: 111.9588 cm^3
• 极化性: 43.28377 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -1.8
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5