2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 548050
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2cc(C(=O)N)ccn2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C16H25N5O/c1-19-6-3-14(4-7-19)20-8-10-21(11-9-20)15-12-13(16(17)22)2-5-18-15/h2,5,12,14H,3-4,6-11H2,1H3,(H2,17,22)
• InChIKey: TUCSGGSJSJUPCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1071105
• LogD (pH = 7.4): -1.638627
• Log P: 0.18264078
• 摩尔折射率: 89.2228 cm^3
• 极化性: 33.41408 Å^3
• 极化表面积: 65.7 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.46
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3