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

• ChemBase编号: 540044
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H29N5O2/c1-16(25-10-12-28-13-11-25)17-6-8-26(9-7-17)21-23-20(15-22-24-21)18-4-3-5-19(14-18)27-2/h3-5,14-17H,6-13H2,1-2H3
• InChIKey: QATNWJJEQLVLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-3-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(3-methoxyphenyl)-3-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(3-methoxyphenyl)-3-{4-[1-(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): -0.25687754
• LogD (pH = 7.4): 1.5168259
• Log P: 2.4176812
• 摩尔折射率: 111.95 cm^3
• 极化性: 43.287067 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.27
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4