N-[(2-ethoxypyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 701031
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nccc1)OCC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-2-24-19-16(5-3-9-20-19)13-21-18(23)15-7-10-22(11-8-15)14-17-6-4-12-25-17/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H,21,23)
• InChIKey: SGZYKDOJJMXIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.916039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.966864
• LogD (pH = 7.4): 0.804597
• Log P: 1.7651283
• 摩尔折射率: 96.0734 cm^3
• 极化性: 36.989727 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7