ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 431234
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1nncn1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O4S/c1-4-29-19(27)21(13-16-5-7-17(28-3)8-6-16)9-11-25(12-10-21)18(26)14-30-20-23-22-15-24(20)2/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: QYCOICYUJPVEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.740374
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7899306
• LogD (pH = 7.4): 1.790053
• Log P: 1.7900546
• 摩尔折射率: 117.7655 cm^3
• 极化性: 44.751522 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -3.07
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6