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

• ChemBase编号: 744649
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)COc2ccc(Cl)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-3-23-17(20-21(2)18(23)25)13-8-10-22(11-9-13)16(24)12-26-15-6-4-14(19)5-7-15/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: SRYVLLIRNQIATI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0787702
• LogD (pH = 7.4): 2.0787702
• Log P: 2.0787702
• 摩尔折射率: 98.472 cm^3
• 极化性: 37.85747 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 0.55
• LOG S: -2.43
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5