2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-2-yl}acetamide

• ChemBase编号: 391482
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CC1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-19(2,24)10-9-14-6-5-7-15(12-14)18(23)21-11-4-3-8-16(21)13-17(20)22/h5-7,12,16,24H,3-4,8-11,13H2,1-2H3,(H2,20,22)
• InChIKey: OMAQLKWHGUVUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-2-yl}acetamide
• IUPAC传统名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-2-yl}acetamide
• 别名: 2-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.317356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7524564
• LogD (pH = 7.4): 1.7524567
• Log P: 1.7524567
• 摩尔折射率: 94.5771 cm^3
• 极化性: 36.283577 Å^3
• 极化表面积: 83.63 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: 0.24
• LOG S: -3.14
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6