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

• ChemBase编号: 576083
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CCC(CC(=O)NCC(c2ccc(cc2)O)O)CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C18H28N2O3/c1-2-9-20-10-7-14(8-11-20)12-18(23)19-13-17(22)15-3-5-16(21)6-4-15/h3-6,14,17,21-22H,2,7-13H2,1H3,(H,19,23)
• InChIKey: RFELTMZRABVMEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.715899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7983516
• LogD (pH = 7.4): -0.3960288
• Log P: 0.9150735
• 摩尔折射率: 91.4926 cm^3
• 极化性: 35.65038 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.39
• LOG S: -2.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7