2-(methylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 863296
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(NC1CCN(Cc2sccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4OS/c1-18-16-11-13(4-7-19-16)17(22)20-14-5-8-21(9-6-14)12-15-3-2-10-23-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,18,19)(H,20,22)
• InChIKey: UKOFMLWPHPPLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[1-(2-thienylmethyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.436023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3813921
• LogD (pH = 7.4): 0.46340197
• Log P: 1.561286
• 摩尔折射率: 95.3371 cm^3
• 极化性: 35.34069 Å^3
• 极化表面积: 57.26 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: 1.52
• LOG S: -2.91
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5