N-[1-(4-hydroxyphenyl)propyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 494830
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(NC(c1ccc(cc1)O)CC)CC1CCN(CC1)CCC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)CC1CCN(CC1)CCC
• InChI: InChI=1S/C19H30N2O2/c1-3-11-21-12-9-15(10-13-21)14-19(23)20-18(4-2)16-5-7-17(22)8-6-16/h5-8,15,18,22H,3-4,9-14H2,1-2H3,(H,20,23)
• InChIKey: NGIBVFQDPJVXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)propyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)propyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(4-hydroxyphenyl)propyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.723863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22904187
• LogD (pH = 7.4): 1.1731353
• Log P: 2.487546
• 摩尔折射率: 94.4729 cm^3
• 极化性: 36.879368 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.82
• LOG S: -3.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7