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

• ChemBase编号: 816894
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(NCc2[nH]c(=O)[nH]n2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC(CC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N6O2/c1-10-2-3-13-12(8-10)18-16(24-13)22-6-4-11(5-7-22)17-9-14-19-15(23)21-20-14/h2-3,8,11,17H,4-7,9H2,1H3,(H2,19,20,21,23)
• InChIKey: PIGWAFNJSWODOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.560902
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8943505
• LogD (pH = 7.4): 0.7805359
• Log P: 1.0344002
• 摩尔折射率: 88.4291 cm^3
• 极化性: 34.605488 Å^3
• 极化表面积: 94.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.26
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4