4-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 704442
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N5OS/c1-16-4-2-3-5-17(16)14-25-15-19(21-22-25)20(26)24-8-6-18(7-9-24)23-10-12-27-13-11-23/h2-5,15,18H,6-14H2,1H3
• InChIKey: YFVVLLQBEDSUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52921176
• LogD (pH = 7.4): 1.2252628
• Log P: 2.3299322
• 摩尔折射率: 122.2832 cm^3
• 极化性: 41.92792 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4