2-fluoro-N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 389033
• 分子式: C20H23FN2O3S
• 平均质量: 390.4716232
• 单一同位素质量: 390.14134183
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCNC(=O)c3c(F)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H23FN2O3S/c1-13-8-11-27-19(13)15-7-10-23(12-17(15)24)18(25)6-9-22-20(26)14-4-2-3-5-16(14)21/h2-5,8,11,15,17,24H,6-7,9-10,12H2,1H3,(H,22,26)/t15-,17-/m1/s1
• InChIKey: NJLWIRRVOSRZGR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.226903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2462118
• LogD (pH = 7.4): 2.2462113
• Log P: 2.2462118
• 摩尔折射率: 102.7055 cm^3
• 极化性: 38.733086 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5