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

• ChemBase编号: 553160
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CN(C)C)CC1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)13-17(24)22-10-8-14(9-11-22)12-16-19-20-18(25)23(16)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,20,25)
• InChIKey: BCQDPRCLEJQDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(dimethylamino)acetyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[2-(dimethylamino)acetyl]piperidin-4-yl}methyl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-({1-[(dimethylamino)acetyl]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: 9.643342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8749262
• LogD (pH = 7.4): 0.75972354
• Log P: 1.1153963
• 摩尔折射率: 95.8415 cm^3
• 极化性: 36.768936 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.21
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5