2-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 374855
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H26N2O3/c1-21-10-8-15-6-2-3-9-19(15)12-14-5-4-7-16(11-14)22-13-17(18)20/h4-5,7,11,15H,2-3,6,8-10,12-13H2,1H3,(H2,18,20)
• InChIKey: JNXIPYLCHPCPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.412365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9642606
• LogD (pH = 7.4): -0.5176761
• Log P: 1.3511294
• 摩尔折射率: 86.6918 cm^3
• 极化性: 33.955326 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.5
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8