1-(carbamoylmethyl)-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 405310
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(C(=O)NCc2c(nccc2)OCC)CN(CC(=O)N)CCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-2-23-16-12(5-3-7-18-16)9-19-15(22)13-6-4-8-20(10-13)11-14(17)21/h3,5,7,13H,2,4,6,8-11H2,1H3,(H2,17,21)(H,19,22)
• InChIKey: QMNHFTZHCGBJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-ethoxypyridin-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.068365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2427592
• LogD (pH = 7.4): -0.58158475
• Log P: -0.19264337
• 摩尔折射率: 86.8227 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: 0.81
• LOG S: -2.23
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7