N-(4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 358027
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ccc(NC(=O)C)cc2)O)c(ccs1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H24N2O2S/c1-13-8-10-24-19(13)17-7-9-21(12-18(17)23)11-15-3-5-16(6-4-15)20-14(2)22/h3-6,8,10,17-18,23H,7,9,11-12H2,1-2H3,(H,20,22)/t17-,18-/m1/s1
• InChIKey: VNVKEMZLCMYBRA-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.060955856
• LogD (pH = 7.4): 1.8259258
• Log P: 2.852895
• 摩尔折射率: 99.5201 cm^3
• 极化性: 37.591164 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4