2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 356559
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(C(=O)N[C@@H]2CC[C@H](CC2)O)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)N[C@@H]1CC[C@H](CC1)O)c1cccs1
• InChI: InChI=1S/C21H28N4O2S/c1-24-10-12-25(13-11-24)20-17(8-9-18(23-20)19-3-2-14-28-19)21(27)22-15-4-6-16(26)7-5-15/h2-3,8-9,14-16,26H,4-7,10-13H2,1H3,(H,22,27)/t15-,16-
• InChIKey: RCFFFXGGPCQIDV-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-methylpiperazin-1-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-(4-methyl-1-piperazinyl)-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.217702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66484046
• LogD (pH = 7.4): 2.2788086
• Log P: 2.6022863
• 摩尔折射率: 113.0062 cm^3
• 极化性: 43.96212 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 2.39
• LOG S: -4.83
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4