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

• ChemBase编号: 582081
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-7-6-12-21-18(14)15(2)22-19(23)17-9-5-8-16(13-17)10-11-20(3,4)24/h5-9,12-13,15,24H,10-11H2,1-4H3,(H,22,23)/t15-/m0/s1
• InChIKey: GFYPNTXOLIVNKJ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3331063
• LogD (pH = 7.4): 3.3804119
• Log P: 3.3810523
• 摩尔折射率: 96.7306 cm^3
• 极化性: 37.051136 Å^3
• 极化表面积: 62.22 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: 2.62
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6