N-ethyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 466255
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H23N5O/c1-3-19-18(24)16-5-4-7-21-17(16)23-11-9-22(10-12-23)15-6-8-20-14(2)13-15/h4-8,13H,3,9-12H2,1-2H3,(H,19,24)
• InChIKey: CCEBUMUDPLZCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(2-methylpyridin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-2-[4-(2-methyl-4-pyridinyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.211121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.046158623
• LogD (pH = 7.4): 0.28818142
• Log P: 1.5411366
• 摩尔折射率: 96.3501 cm^3
• 极化性: 35.321808 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4