N-({1-[3-(4-hydroxyphenyl)-2-phenylpropanoyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 612892
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O3/c1-17(26)24-16-19-11-13-25(14-12-19)23(28)22(20-5-3-2-4-6-20)15-18-7-9-21(27)10-8-18/h2-10,19,22,27H,11-16H2,1H3,(H,24,26)
• InChIKey: ACKRQLDSRMXNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(4-hydroxyphenyl)-2-phenylpropanoyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[3-(4-hydroxyphenyl)-2-phenylpropanoyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[3-(4-hydroxyphenyl)-2-phenylpropanoyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.504762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5597794
• LogD (pH = 7.4): 2.5564435
• Log P: 2.5598223
• 摩尔折射率: 109.8762 cm^3
• 极化性: 42.468224 Å^3
• 极化表面积: 69.64 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: 2.34
• LOG S: -3.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6