2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 620626
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(c1c(nccc1)OC)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21-11-7-15(8-12-21)22-10-4-5-14(13-22)20-17(23)16-6-3-9-19-18(16)24-2/h3,6,9,14-15H,4-5,7-8,10-13H2,1-2H3,(H,20,23)
• InChIKey: NWSNHTJLPYFCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.201922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8130672
• LogD (pH = 7.4): -1.1771189
• Log P: 0.7776912
• 摩尔折射率: 95.3343 cm^3
• 极化性: 36.6414 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3