2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 790896
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H19N3O2S/c20-18(24)16-11-25-19(21-16)22-8-7-15(17(23)10-22)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,11,15,17,23H,7-8,10H2,(H2,20,24)/t15-,17+/m0/s1
• InChIKey: YVKVLJYRLZZMCW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.924538
• LogD (pH = 7.4): 2.924539
• Log P: 2.924539
• 摩尔折射率: 98.395 cm^3
• 极化性: 38.190426 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.82
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3