N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 755927
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-16-13-15(14-20)3-4-18(16)21-19(24)23-7-5-17(6-8-23)22-9-11-25-12-10-22/h3-4,13,17H,2,5-12H2,1H3,(H,21,24)
• InChIKey: NIKWIKNUVYDMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 105.5661 cm^3
• 极化性: 39.64135 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.230087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40934673
• LogD (pH = 7.4): 1.3270653
• Log P: 2.526814

Provided by Chembridge

• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.44