N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 652393
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(CCC(=O)NC(Cc2ccc(cc2)O)(C)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NC(Cc1ccc(cc1)O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,13-15-6-9-17(22)10-7-15)20-18(23)11-8-16-5-4-12-21(3)14-16/h6-7,9-10,16,22H,4-5,8,11-14H2,1-3H3,(H,20,23)
• InChIKey: PHGLVORRLSDIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(4-hydroxyphenyl)-1,1-dimethylethyl]-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.646416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44312602
• LogD (pH = 7.4): 1.1058594
• Log P: 2.3367708
• 摩尔折射率: 94.5935 cm^3
• 极化性: 36.88183 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: 2.31
• LOG S: -2.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6