2-(3-methoxyphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 405662
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CC(CNC(=O)COc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C16H24N2O3/c1-18-8-4-5-13(11-18)10-17-16(19)12-21-15-7-3-6-14(9-15)20-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H,17,19)
• InChIKey: SXNXFKZHDJABQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxyphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(3-methoxyphenoxy)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.162693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0857964
• LogD (pH = 7.4): -0.4636023
• Log P: 1.0815836
• 摩尔折射率: 81.9582 cm^3
• 极化性: 32.10336 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.64
• LOG S: -2.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6