2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 661852
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2ccc(OCC(=O)N)cc2)CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)Cc1ccc(cc1)OCC(=O)N)O
• InChI: InChI=1S/C17H26N2O3/c1-2-16(20)14-7-9-19(10-8-14)11-13-3-5-15(6-4-13)22-12-17(18)21/h3-6,14,16,20H,2,7-12H2,1H3,(H2,18,21)
• InChIKey: MIEWUOMNSRQZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-{[4-(1-hydroxypropyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.805422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7417605
• LogD (pH = 7.4): 0.006871087
• Log P: 1.1457697
• 摩尔折射率: 86.4558 cm^3
• 极化性: 33.88297 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.29
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7