3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide

• ChemBase编号: 625687
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCNC(=O)c2cc(CCC(O)(C)C)ccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-9-13-23(14-10-16)19(24)8-12-22-20(25)18-6-4-5-17(15-18)7-11-21(2,3)26/h4-6,15-16,26H,7-14H2,1-3H3,(H,22,25)
• InChIKey: FEHNORDKEOMVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.884535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2033844
• LogD (pH = 7.4): 2.2033846
• Log P: 2.2033849
• 摩尔折射率: 104.3522 cm^3
• 极化性: 39.963318 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: 2.53
• LOG S: -3.99
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7