N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 385076
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(22)20-18-9-12-21(13-10-18)14-17-6-4-16(5-7-17)8-11-19(2,3)23/h4-7,18,23H,8-14H2,1-3H3,(H,20,22)
• InChIKey: YOZDROWCNBPEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)acetamide
• 别名: N-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.276755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.323742
• LogD (pH = 7.4): 0.4139878
• Log P: 1.6076988
• 摩尔折射率: 94.6552 cm^3
• 极化性: 36.81667 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: 1.33
• LOG S: -2.66
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6