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

• ChemBase编号: 520822
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(nn1Cc1ccccc1)CC1CCN(CC1)C)Cn1c(=O)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)Cc1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C22H27N5O/c1-25-13-10-18(11-14-25)15-20-23-21(17-26-12-6-5-9-22(26)28)27(24-20)16-19-7-3-2-4-8-19/h2-9,12,18H,10-11,13-17H2,1H3
• InChIKey: PTOWDUSSSHTTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31135106
• LogD (pH = 7.4): 1.376434
• Log P: 2.902176
• 摩尔折射率: 124.4975 cm^3
• 极化性: 42.26233 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6