N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 515589
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2sc(cc2)C)CC1)O)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c1-12-4-5-14(23-12)10-20-8-6-15(16(21)11-20)19-17(22)13-3-2-7-18-9-13/h2-5,7,9,15-16,21H,6,8,10-11H2,1H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: PINUDZXTDNEQHO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.735824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2209413
• LogD (pH = 7.4): 0.5573507
• Log P: 1.4496166
• 摩尔折射率: 90.9832 cm^3
• 极化性: 34.751312 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.27
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4