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

• ChemBase编号: 324594
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N(C(=O)COC)(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: COCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-19-11-8-17(9-12-19)14-20(18(21)15-22-2)13-10-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: YJUHSTNNCQOVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.831547
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4333415
• LogD (pH = 7.4): 0.18120606
• Log P: 1.7434834
• 摩尔折射率: 90.3494 cm^3
• 极化性: 35.128155 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6