1-[(3,5-dimethylphenyl)methyl]-4-(2-propoxypropanoyl)piperazin-2-one

• ChemBase编号: 794911
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C(OCCC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCCOC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-5-8-24-16(4)19(23)21-7-6-20(18(22)13-21)12-17-10-14(2)9-15(3)11-17/h9-11,16H,5-8,12-13H2,1-4H3
• InChIKey: DFIRUUUQZVCXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-propoxypropanoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-propoxypropanoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2-propoxypropanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.413342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3892207
• LogD (pH = 7.4): 2.3892207
• Log P: 2.3892207
• 摩尔折射率: 94.9054 cm^3
• 极化性: 36.493446 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6