(3S,4S)-4-(naphthalen-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 318584
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cscn1
• InChI: InChI=1S/C19H18N2O2S/c22-18-10-21(19(23)17-11-24-12-20-17)8-7-16(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,11-12,16,18,22H,7-8,10H2/t16-,18+/m0/s1
• InChIKey: KTAOYLAELHAREF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(1,3-thiazol-4-ylcarbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.579597
• LogD (pH = 7.4): 2.5795975
• Log P: 2.5795975
• 摩尔折射率: 94.2865 cm^3
• 极化性: 37.137123 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2