4-[(5-{[(2,5-dimethoxyphenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 782691
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1SCc1c(ccc(c1)OC)OC)CC1CCNCC1)C
• Canonical SMILES: COc1ccc(cc1CSc1nnc(n1C)CC1CCNCC1)OC
• InChI: InChI=1S/C18H26N4O2S/c1-22-17(10-13-6-8-19-9-7-13)20-21-18(22)25-12-14-11-15(23-2)4-5-16(14)24-3/h4-5,11,13,19H,6-10,12H2,1-3H3
• InChIKey: QLVYAXYHDUYNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[(2,5-dimethoxyphenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[(2,5-dimethoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-({5-[(2,5-dimethoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0808191
• LogD (pH = 7.4): -0.62350065
• Log P: 2.1510642
• 摩尔折射率: 103.3935 cm^3
• 极化性: 39.334 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.27
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7