N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 589214
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(c(cc(nc1)C)C)CNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C17H27N3O/c1-4-20-7-5-15(6-8-20)10-17(21)19-12-16-11-18-14(3)9-13(16)2/h9,11,15H,4-8,10,12H2,1-3H3,(H,19,21)
• InChIKey: PAOJTSBIRSTWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.765625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6418853
• LogD (pH = 7.4): -0.31105608
• Log P: 1.3770152
• 摩尔折射率: 86.501 cm^3
• 极化性: 33.37859 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5