1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 836235
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-19-13(9-25-11)7-18(22)20-5-4-14(15(21)8-20)12-2-3-16-17(6-12)24-10-23-16/h2-3,6,9,14-15,21H,4-5,7-8,10H2,1H3/t14-,15+/m0/s1
• InChIKey: WMNBFMKJZZCKNC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.468333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3152269
• LogD (pH = 7.4): 1.3165671
• Log P: 1.3165842
• 摩尔折射率: 92.0953 cm^3
• 极化性: 35.9752 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.98
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3