4-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)piperazine-2-carboxylic acid

• ChemBase编号: 787208
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N2O3S/c1-11-5-12(2)7-13(6-11)9-22-10-15(19)18-4-3-17-14(8-18)16(20)21/h5-7,14,17H,3-4,8-10H2,1-2H3,(H,20,21)
• InChIKey: YGPJBFYEINZQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)piperazine-2-carboxylic acid
• 别名: 4-{[(3,5-dimethylbenzyl)thio]acetyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5729817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6241564
• LogD (pH = 7.4): -0.74234056
• Log P: -0.6230275
• 摩尔折射率: 88.069 cm^3
• 极化性: 34.18164 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5