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

• ChemBase编号: 577190
• 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)C1CCN(C(=O)CN(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)13-16(24)22-10-8-15(9-11-22)17-19-20-18(25)23(17)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,20,25)
• InChIKey: RPXSZAPEFSGOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(N,N-dimethylglycyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9970661
• LogD (pH = 7.4): 0.6395396
• Log P: 0.99330944
• 摩尔折射率: 96.1014 cm^3
• 极化性: 36.78312 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: -0.02
• LOG S: -3.0
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5