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

• ChemBase编号: 715602
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H22N2O3/c16-15(19)11-20-14-6-3-4-12(8-14)9-17-7-2-1-5-13(17)10-18/h3-4,6,8,13,18H,1-2,5,7,9-11H2,(H2,16,19)
• InChIKey: SZGLYAUVNXXMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.35339
• LogD (pH = 7.4): -0.63846254
• Log P: 0.6480432
• 摩尔折射率: 77.0752 cm^3
• 极化性: 30.20351 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.1
• LOG S: -2.17
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6