N-(3-cyano-4-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 756384
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N4O2S/c1-24-17-3-2-15(12-14(17)13-19)20-18(23)22-8-6-21(7-9-22)16-4-10-25-11-5-16/h2-3,12,16H,4-11H2,1H3,(H,20,23)
• InChIKey: OGIDSTLUCBVAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6114385
• LogD (pH = 7.4): 1.1318438
• Log P: 1.7229675
• 摩尔折射率: 102.0791 cm^3
• 极化性: 38.562084 Å^3
• 极化表面积: 68.6 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: 1
• Log P: 2.14
• LOG S: -3.92
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3