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

• ChemBase编号: 463023
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C(=O)(NC1CCN(CC1)C1CCSCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H26N4OS/c1-18-16-12-13(2-7-19-16)17(22)20-14-3-8-21(9-4-14)15-5-10-23-11-6-15/h2,7,12,14-15H,3-6,8-11H2,1H3,(H,18,19)(H,20,22)
• InChIKey: QCCUHHIBBRNBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(thian-4-yl)piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(thian-4-yl)piperidin-4-yl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.436027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.666927
• LogD (pH = 7.4): -1.2079576
• Log P: 0.7765918
• 摩尔折射率: 98.2877 cm^3
• 极化性: 36.790447 Å^3
• 极化表面积: 57.26 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: 1.5
• LOG S: -2.92
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4