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

• ChemBase编号: 474207
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1OCCN(C1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC1OCCN(C1)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H31N5O2/c1-2-25-20(18-8-10-22-11-9-18)23-26(21(25)27)16-19-15-24(12-13-28-19)14-17-6-4-3-5-7-17/h3-7,18-19,22H,2,8-16H2,1H3
• InChIKey: SMGXLLIYUNGYSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-benzylmorpholin-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(4-benzylmorpholin-2-yl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4-benzylmorpholin-2-yl)methyl]-4-ethyl-5-piperidin-4-yl-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): -1.9655731
• LogD (pH = 7.4): -0.6564785
• Log P: 1.9322639
• 摩尔折射率: 109.5156 cm^3
• 极化性: 42.580772 Å^3
• 极化表面积: 60.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.54
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6