1-({[(2-ethoxypyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 529728
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(nccc1)OCC)CNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-2-23-16-13(4-3-7-18-16)10-19-14(21)11-20-8-5-12(6-9-20)15(17)22/h3-4,7,12H,2,5-6,8-11H2,1H3,(H2,17,22)(H,19,21)
• InChIKey: BBVVUKKQHIBMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(2-ethoxypyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(2-ethoxypyridin-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[(2-ethoxy-3-pyridinyl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9806185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1048665
• LogD (pH = 7.4): -0.58349323
• Log P: -0.34855083
• 摩尔折射率: 86.9767 cm^3
• 极化性: 33.604317 Å^3
• 极化表面积: 97.55 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: 2
• Log P: -0.1
• LOG S: -2.76
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7