3-({1-[2-(morpholin-2-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 438154
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CC2OCCNC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CC1OCCNC1
• InChI: InChI=1S/C20H27N5O3/c26-19(13-17-14-21-8-11-28-17)24-9-6-15(7-10-24)12-18-22-23-20(27)25(18)16-4-2-1-3-5-16/h1-5,15,17,21H,6-14H2,(H,23,27)
• InChIKey: VDJYXEXZRKCIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(morpholin-2-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[2-(morpholin-2-yl)acetyl]piperidin-4-yl}methyl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(morpholin-2-ylacetyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.666947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.955105
• LogD (pH = 7.4): -0.26806122
• Log P: 0.6237404
• 摩尔折射率: 103.9909 cm^3
• 极化性: 40.43311 Å^3
• 极化表面积: 86.27 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: 2
• Log P: -0.86
• LOG S: -2.59
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5