N-{[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 638846
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2cc(nc(c2)C)C)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C15H23N3O/c1-11-8-15(9-12(2)17-11)18-6-4-14(5-7-18)10-16-13(3)19/h8-9,14H,4-7,10H2,1-3H3,(H,16,19)
• InChIKey: ZCGUAJARWHEFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-(2,6-dimethyl-4-pyridinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.943961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2945743
• LogD (pH = 7.4): -1.0010985
• Log P: 0.61698276
• 摩尔折射率: 77.1563 cm^3
• 极化性: 29.305191 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3