1-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 842868
• 分子式: C21H21ClN4O3
• 平均质量: 412.86944
• 单一同位素质量: 412.13021823
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H21ClN4O3/c22-16-8-10-17(11-9-16)26-21(29)25(20(23-26)15-5-2-1-3-6-15)14-19(28)24-12-4-7-18(27)13-24/h1-3,5-6,8-11,18,27H,4,7,12-14H2
• InChIKey: DUPHTZRNNSXATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-chlorophenyl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-(4-chlorophenyl)-4-[2-(3-hydroxy-1-piperidinyl)-2-oxoethyl]-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.685366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8975267
• LogD (pH = 7.4): 2.8975265
• Log P: 2.8975267
• 摩尔折射率: 109.4156 cm^3
• 极化性: 41.809566 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: 1.41
• LOG S: -3.41
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4