4-{1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 778332
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(n2cnnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H23N5OS/c24-18(16-3-1-2-4-17(16)23-13-19-20-14-23)22-7-5-15(6-8-22)21-9-11-25-12-10-21/h1-4,13-15H,5-12H2
• InChIKey: SUDDIMKZVFMONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4817548
• LogD (pH = 7.4): -0.7473297
• Log P: 0.46191597
• 摩尔折射率: 113.9056 cm^3
• 极化性: 39.07472 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3