4-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline

• ChemBase编号: 482554
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H27N5OS/c1-25-20(23-24-21(25)28-14-13-27-2)16-8-11-26(12-9-16)15-17-7-10-22-19-6-4-3-5-18(17)19/h3-7,10,16H,8-9,11-15H2,1-2H3
• InChIKey: GEALANKFOBGXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• IUPAC传统名: 4-[(4-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]quinoline
• 别名: 4-[(4-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58185107
• LogD (pH = 7.4): 1.0174634
• Log P: 2.6156247
• 摩尔折射率: 116.3055 cm^3
• 极化性: 45.29511 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -4.21
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6