1-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 550762
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cn1)CC
• InChI: InChI=1S/C15H23N3O/c1-3-12-7-8-13(17-10-12)11-18-9-5-4-6-14(18)15(19)16-2/h7-8,10,14H,3-6,9,11H2,1-2H3,(H,16,19)
• InChIKey: VPQKOUAISAVWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6711868
• LogD (pH = 7.4): 1.6439649
• Log P: 1.6934713
• 摩尔折射率: 76.2546 cm^3
• 极化性: 29.770803 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4