2-ethoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 347900
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)NCC2CN(C3CCOCC3)CCC2)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-25-19-17(6-3-9-20-19)18(23)21-13-15-5-4-10-22(14-15)16-7-11-24-12-8-16/h3,6,9,15-16H,2,4-5,7-8,10-14H2,1H3,(H,21,23)
• InChIKey: HPSWDXALVDQOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 2-ethoxy-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.097837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3014967
• LogD (pH = 7.4): -1.1236242
• Log P: 1.1136336
• 摩尔折射率: 98.0473 cm^3
• 极化性: 37.655613 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.9
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6