N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase编号: 501516
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](CNC(=O)c2c(C)cccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccccc1C)C(=O)c1cscn1
• InChI: InChI=1S/C18H21N3O3S/c1-12-4-2-3-5-14(12)17(23)19-8-13-6-7-21(9-16(13)22)18(24)15-10-25-11-20-15/h2-5,10-11,13,16,22H,6-9H2,1H3,(H,19,23)/t13-,16+/m0/s1
• InChIKey: FJWZWJWHWAYNLQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl}-2-methylbenzamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(1,3-thiazol-4-ylcarbonyl)piperidin-4-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.45526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1407547
• LogD (pH = 7.4): 1.1407554
• Log P: 1.1407554
• 摩尔折射率: 96.3842 cm^3
• 极化性: 36.143333 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4