N,N-diethyl-2-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 319172
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 414.23793885
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1ccccc1OC)CC
• InChI: InChI=1S/C21H30N6O3/c1-4-25(5-2)20(28)16-27-15-18(22-23-27)21(29)26-12-10-24(11-13-26)14-17-8-6-7-9-19(17)30-3/h6-9,15H,4-5,10-14,16H2,1-3H3
• InChIKey: XBJARVSFYQHTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-(4-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18937735
• LogD (pH = 7.4): 0.9246775
• Log P: 0.95000297
• 摩尔折射率: 126.1415 cm^3
• 极化性: 43.505505 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.39
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5