4-(2,6-dimethylpyridin-4-yl)-N-[2-(propan-2-ylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 638837
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Nc1c(SC(C)C)cccc1
• Canonical SMILES: CC(Sc1ccccc1NC(=O)N1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C21H28N4OS/c1-15(2)27-20-8-6-5-7-19(20)23-21(26)25-11-9-24(10-12-25)18-13-16(3)22-17(4)14-18/h5-8,13-15H,9-12H2,1-4H3,(H,23,26)
• InChIKey: KBCSTTSCBVSEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-4-yl)-N-[2-(propan-2-ylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2,6-dimethylpyridin-4-yl)-N-[2-(isopropylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2,6-dimethylpyridin-4-yl)-N-[2-(isopropylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.429786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3907112
• LogD (pH = 7.4): 1.6900411
• Log P: 3.3021147
• 摩尔折射率: 114.9905 cm^3
• 极化性: 43.072693 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4