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

• ChemBase编号: 596820
• 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)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C18H28N2O3/c1-13(2)20-9-7-14(8-10-20)11-18(23)19-12-17(22)15-3-5-16(21)6-4-15/h3-6,13-14,17,21-22H,7-12H2,1-2H3,(H,19,23)
• InChIKey: WRRCLLSSXKKHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.70801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8985169
• LogD (pH = 7.4): -0.48458162
• Log P: 0.8213698
• 摩尔折射率: 91.3874 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6