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

• ChemBase编号: 647739
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc(c(cc2)O)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2ccc(c(c2)Cl)O)nn(c1=O)C
• InChI: InChI=1S/C18H23ClN4O3/c1-3-23-16(20-21(2)18(23)26)10-12-6-8-22(9-7-12)17(25)13-4-5-15(24)14(19)11-13/h4-5,11-12,24H,3,6-10H2,1-2H3
• InChIKey: GQVBLMXQFSFFNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9558372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2862482
• LogD (pH = 7.4): 1.7325348
• Log P: 2.3010771
• 摩尔折射率: 99.7364 cm^3
• 极化性: 37.60643 Å^3
• 极化表面积: 76.45 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.6
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4