N-ethyl-6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 784410
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-18-17(22)14-3-4-16(19-13-14)21-9-7-20(8-10-21)15-5-11-23-12-6-15/h3-4,13,15H,2,5-12H2,1H3,(H,18,22)
• InChIKey: IDMZUBQCEPSXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9724514
• LogD (pH = 7.4): -0.19348559
• Log P: 0.69750476
• 摩尔折射率: 91.8925 cm^3
• 极化性: 34.427876 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.06
• LOG S: -2.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4