5-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 865149
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(nn1CCc1ccccc1)CC1CCN(CC1)C)c1c[nH]c(=O)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1ccc(=O)[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-12-9-18(10-13-26)15-20-24-22(19-7-8-21(28)23-16-19)27(25-20)14-11-17-5-3-2-4-6-17/h2-8,16,18H,9-15H2,1H3,(H,23,28)
• InChIKey: DLMPCQPOGJWWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2-phenylethyl)-1,2,4-triazol-3-yl}-1H-pyridin-2-one
• 别名: 5-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.143952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.103336915
• LogD (pH = 7.4): 1.5829647
• Log P: 3.112352
• 摩尔折射率: 124.2704 cm^3
• 极化性: 42.26246 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6