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

• ChemBase编号: 562843
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CCC(CC(=O)NC(c2ccc(cc2)O)CC)CC1)C(C)C
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-4-18(16-5-7-17(22)8-6-16)20-19(23)13-15-9-11-21(12-10-15)14(2)3/h5-8,14-15,18,22H,4,9-13H2,1-3H3,(H,20,23)
• InChIKey: SGNKWJPMUDDIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3292055
• LogD (pH = 7.4): 1.0845977
• Log P: 2.3938582
• 摩尔折射率: 94.3677 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6