2-{3-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}morpholine

• ChemBase编号: 589674
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)C1CCN(CC1)C)C1OCCNC1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)C1CNCCO1)C1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-24-10-7-16(8-11-24)25-20(18-14-21-9-12-27-18)22-19(23-25)13-15-3-5-17(26-2)6-4-15/h3-6,16,18,21H,7-14H2,1-2H3
• InChIKey: HEFKUYNOEHCJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 2-{5-[(4-methoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl}morpholine
• 别名: 2-[3-(4-methoxybenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7653844
• LogD (pH = 7.4): -0.3009458
• Log P: 1.4018836
• 摩尔折射率: 116.7909 cm^3
• 极化性: 40.745182 Å^3
• 极化表面积: 64.44 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: 1
• Log P: 0.84
• LOG S: -1.62
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 5