N-(3-cyano-4-ethoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 732291
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-25-18-4-3-16(13-15(18)14-20)21-19(24)23-7-5-17(6-8-23)22-9-11-26-12-10-22/h3-4,13,17H,2,5-12H2,1H3,(H,21,24)
• InChIKey: GFTFIKKFCFJCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.649107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1682001
• LogD (pH = 7.4): 0.5682123
• Log P: 1.7679605
• 摩尔折射率: 107.1357 cm^3
• 极化性: 40.401745 Å^3
• 极化表面积: 68.6 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.43
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 4