1-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 762756
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nn(c1=O)Cc1nccc(c1)OC)C1CNCCC1)c1ccccc1
• Canonical SMILES: COc1ccnc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H23N5O2/c1-27-18-9-11-22-16(12-18)14-24-20(26)25(17-7-3-2-4-8-17)19(23-24)15-6-5-10-21-13-15/h2-4,7-9,11-12,15,21H,5-6,10,13-14H2,1H3
• InChIKey: JRQXYQKZHUCOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4-methoxy-2-pyridinyl)methyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93888724
• LogD (pH = 7.4): 0.35107136
• Log P: 2.2355387
• 摩尔折射率: 101.4109 cm^3
• 极化性: 39.395008 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.33
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5