5-(4-cyclohexylphenyl)-3-[4-(morpholin-4-yl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 558268
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C24H33N5O/c1-2-4-19(5-3-1)20-6-8-21(9-7-20)23-18-25-27-24(26-23)29-12-10-22(11-13-29)28-14-16-30-17-15-28/h6-9,18-19,22H,1-5,10-17H2
• InChIKey: DPTLCLVRQJTOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0548878
• LogD (pH = 7.4): 3.5772567
• Log P: 3.813166
• 摩尔折射率: 122.4416 cm^3
• 极化性: 47.342155 Å^3
• 极化表面积: 54.38 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: 4.48
• LOG S: -4.65
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4