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

• ChemBase编号: 545766
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(24)22-13-11-19-9-4-5-14-23(19)20(25)18-8-6-7-17(15-18)10-12-21(2,3)26/h6-8,15,19,26H,4-5,9-14H2,1-3H3,(H,22,24)
• InChIKey: XLGKIMVTUMOOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9262254
• LogD (pH = 7.4): 1.9262258
• Log P: 1.9262258
• 摩尔折射率: 104.2299 cm^3
• 极化性: 39.96306 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7