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

• ChemBase编号: 385150
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: n1(c(nnc1)SCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C22H30N4O3S/c1-3-29-20(28)22(11-7-10-18-8-5-4-6-9-18)12-14-26(15-13-22)19(27)16-30-21-24-23-17-25(21)2/h4-6,8-9,17H,3,7,10-16H2,1-2H3
• InChIKey: AMDWLFHYFYMPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.740377
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8367393
• LogD (pH = 7.4): 2.8368616
• Log P: 2.8368633
• 摩尔折射率: 120.5043 cm^3
• 极化性: 45.816113 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -5.42
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8