4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 754121
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-4-3-5-15(10-13)11-22-8-9-24(14(2)17(22)25)18(26)16-12-23(7-6-19)21-20-16/h3-5,10,12,14H,6-9,11,19H2,1-2H3
• InChIKey: UGYLLMHGOPEEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.576624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3393805
• LogD (pH = 7.4): -1.5116357
• Log P: 0.6606156
• 摩尔折射率: 109.6469 cm^3
• 极化性: 37.145554 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5