3-(3-hydroxy-3-methylbutyl)-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 370471
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-6-5-12-22(15-16)13-11-21-19(23)18-8-4-7-17(14-18)9-10-20(2,3)24/h4,7-8,14,16,24H,5-6,9-13,15H2,1-3H3,(H,21,23)
• InChIKey: QXLISAMHBOQZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(3-methyl-1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.877027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019525865
• LogD (pH = 7.4): 1.758992
• Log P: 2.9445775
• 摩尔折射率: 99.8947 cm^3
• 极化性: 38.44238 Å^3
• 极化表面积: 52.57 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: 2.58
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7