N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 827958
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CC1CCN(CC1)C
• Canonical SMILES: COCC(N(C(=O)CC1CCN(CC1)C)C)c1ccccn1
• InChI: InChI=1S/C17H27N3O2/c1-19-10-7-14(8-11-19)12-17(21)20(2)16(13-22-3)15-6-4-5-9-18-15/h4-6,9,14,16H,7-8,10-13H2,1-3H3
• InChIKey: VECWZUYVWKTYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2426324
• LogD (pH = 7.4): -0.54890275
• Log P: 0.84554446
• 摩尔折射率: 87.283 cm^3
• 极化性: 34.222042 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -0.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6