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

• ChemBase编号: 517798
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCC(NC(=O)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-14(22)20-17-8-11-21(12-9-17)18(23)16-6-4-5-15(13-16)7-10-19(2,3)24/h4-6,13,17,24H,7-12H2,1-3H3,(H,20,22)
• InChIKey: MWODSHKXYHXBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156707
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9642942
• LogD (pH = 7.4): 0.96429443
• Log P: 0.96429443
• 摩尔折射率: 94.9843 cm^3
• 极化性: 36.28361 Å^3
• 极化表面积: 69.64 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: 0.02
• LOG S: -2.95
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5