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

• ChemBase编号: 354137
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-3-23-17(20-21(2)18(23)25)14-8-6-10-22(12-14)16(24)11-13-7-4-5-9-15(13)19/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3
• InChIKey: FBTYJDRYPHTRMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5521138
• LogD (pH = 7.4): 2.5521138
• Log P: 2.5521138
• 摩尔折射率: 97.0778 cm^3
• 极化性: 37.15254 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4