1-[(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 406838
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C21H27N5O3/c1-29-18-8-6-16(7-9-18)14-26-15-19(22-23-26)21(28)25-11-2-4-17(13-25)12-24-10-3-5-20(24)27/h6-9,15,17H,2-5,10-14H2,1H3
• InChIKey: CZMULDQGBYVPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2537353
• LogD (pH = 7.4): 1.2537355
• Log P: 1.2537355
• 摩尔折射率: 120.2308 cm^3
• 极化性: 41.179714 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.52
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5