N-[(4-hydroxyphenyl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 385404
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCc1ccc(cc1)O
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O2/c23-19-10-8-16(9-11-19)13-21-20(24)15-22-12-4-7-18(14-22)17-5-2-1-3-6-17/h1-3,5-6,8-11,18,23H,4,7,12-15H2,(H,21,24)
• InChIKey: PSZWKJBEPJFMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-(4-hydroxybenzyl)-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.497693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58814806
• LogD (pH = 7.4): 2.313125
• Log P: 2.7080681
• 摩尔折射率: 96.0937 cm^3
• 极化性: 37.193268 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5