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

• ChemBase编号: 682421
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1([C@H]2[C@@H](CN(c3cc(C(=O)NC(C)C)ncc3)CC2)O)c(ccs1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-12(2)21-19(24)16-10-14(4-7-20-16)22-8-5-15(17(23)11-22)18-13(3)6-9-25-18/h4,6-7,9-10,12,15,17,23H,5,8,11H2,1-3H3,(H,21,24)/t15-,17-/m1/s1
• InChIKey: BIILJMWBHDYIJN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)-1-piperidinyl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 14.17982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7361703
• LogD (pH = 7.4): 2.796872
• Log P: 2.797709
• 摩尔折射率: 101.1566 cm^3
• 极化性: 37.964783 Å^3

Provided by Chembridge

• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.27