3-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido}-2-methyl-N-(1,3-thiazol-2-yl)benzamide

• ChemBase编号: 649872
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N(C(=O)c1c(c(NC(=O)CN2[C@@H](CCC[C@@H]2C)C)ccc1)C)c1nccs1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H26N4O2S/c1-13-6-4-7-14(2)24(13)12-18(25)22-17-9-5-8-16(15(17)3)19(26)23-20-21-10-11-27-20/h5,8-11,13-14H,4,6-7,12H2,1-3H3,(H,22,25)(H,21,23,26)/t13-,14+
• InChIKey: YORFOKJOBQQQFH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido}-2-methyl-N-(1,3-thiazol-2-yl)benzamide
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido}-2-methyl-N-(1,3-thiazol-2-yl)benzamide
• 别名: 3-({[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}amino)-2-methyl-N-1,3-thiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.064253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6172682
• LogD (pH = 7.4): 3.3021767
• Log P: 3.73432
• 摩尔折射率: 110.586 cm^3
• 极化性: 41.06661 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.56
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5