2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 319291
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2cc(C(=O)N)ccn2)CCN(C2CC(CC(C2)(C)C)(C)C)CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCN(CC1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-19(2)12-16(13-20(3,4)14-19)23-7-9-24(10-8-23)17-11-15(18(21)25)5-6-22-17/h5-6,11,16H,7-10,12-14H2,1-4H3,(H2,21,25)
• InChIKey: IRAMTIOKOHRJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.216087
• LogD (pH = 7.4): 1.1845305
• Log P: 3.1292377
• 摩尔折射率: 102.8333 cm^3
• 极化性: 39.25302 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.91
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3